Skip to content
GraphTheory.in

Pratim Kumar Chattaraj

Birla Institute of Technology, MesraIN
ORCID0000-0002-5650-7666
Claim this profile
h-index
72

via OpenAlex

Citations
24,484

via OpenAlex

Publications
637

About

Pratim Kumar Chattaraj is an academic researcher affiliated with Birla Institute of Technology, Mesra. With a significant research output spanning over five decades, from 1970 to 2026, he has published 467 works that focus on the intersection of chemical properties and biological activity, as well as the development of quantitative structure-toxicity relationship models.

Research areas

  • Chemistry
  • Physics
  • Molecule
  • Computational chemistry
  • Organic chemistry

Publications (637)

Sorted by most cited.

  1. Principle of Maximum Hardness

    Journal of the American Chemical Society1970journal article

    View DOI
    1,397 cites

  2. Philicity: A unified treatment of chemical reactivity and selectivity

    Journal of Physical Chemistry A1970journal article

    View DOI
    813 cites

  3. Update 1 of: Electrophilicity index

    Chemical Reviews1970journal article

    View DOI
    752 cites

  4. HSAB Principle

    Journal of the American Chemical Society1970journal article

    View DOI
    618 cites

  5. Electrophilicity-based charge transfer descriptor

    Journal of Physical Chemistry A1970journal article

    View DOI
    577 cites

  6. Electrophilicity index as a possible descriptor of biological activity

    Bioorganic and Medicinal Chemistry1970journal article

    View DOI
    492 cites

  7. Conceptual density functional theory: status, prospects, issues

    Theoretical Chemistry Accounts1970journal article

    View DOI
    460 cites

  8. Popular electronic structure principles in a dynamical context

    Journal of Physical Chemistry1970journal article

    View DOI
    373 cites

  9. Update 2 of: Electrophilicity index

    Chemical Reviews1970journal article

    View DOI
    339 cites

  10. Variation of the Electrophilicity Index along the Reaction Path

    Journal of Physical Chemistry A1970journal article

    View DOI
    326 cites

  11. Intermolecular reactivity through the generalized philicity concept

    Chemical Physics Letters1970journal article

    View DOI
    286 cites

  12. A comparative study to predict regioselectivity, electrophilicity and nucleophilicity with Fukui function and Hirshfeld charge

    Theoretical Chemistry Accounts1970journal article

    View DOI
    263 cites

  13. Comparison of global reactivity descriptors calculated using various density functionals: A QSAR perspective

    Journal of Chemical Theory and Computation1970journal article

    View DOI
    249 cites

  14. Conceptual density functional theory based electronic structure principles

    Chemical Science1970journal article

    View DOI
    248 cites

  15. Electrophilicity index within a conceptual DFT framework

    Annual Reports on the Progress of Chemistry - Section C1970journal article

    View DOI
    231 cites

  16. Electrophilicity as a possible descriptor for toxicity prediction

    Bioorganic and Medicinal Chemistry1970journal article

    View DOI
    227 cites

  17. Net electrophilicity

    Journal of Physical Chemistry A1970journal article

    View DOI
    225 cites

  18. Chemical reactivity and selectivity: Local HSAB principle versus frontier orbital theory

    Journal of Physical Chemistry A1970journal article

    View DOI
    215 cites

  19. The Woodward-Hoffmann rules reinterpreted by conceptual density functional theory

    Accounts of Chemical Research1970journal article

    View DOI
    201 cites

  20. Multiphilic descriptor for chemical reactivity and selectivity

    Journal of Physical Chemistry A1970journal article

    View DOI
    195 cites

  21. HSAB principle applied to the time evolution of chemical reactions

    Journal of the American Chemical Society1970journal article

    View DOI
    191 cites

  22. On the validity of the maximum hardness principle and the minimum electrophilicity principle during chemical reactions

    Journal of Physical Chemistry A1970journal article

    View DOI
    186 cites

  23. The maximum hardness principle in the Gyftopoulos-Hatsopoulos three-level model for an atomic or molecular species and its positive and negative ions

    Chemical Physics Letters1970journal article

    View DOI
    182 cites

  24. Chemical reactivity profiles of two selected polychlorinated biphenyls

    Journal of Physical Chemistry A1970journal article

    View DOI
    179 cites

  25. An ab initio study resulting in a greater understanding of the HSAB principle

    Journal of the American Chemical Society1970journal article

    View DOI
    164 cites

  26. Is the Fukui Function a Right Descriptor of Hard-Hard Interactions?

    Journal of Physical Chemistry A1970journal article

    View DOI
    151 cites

  27. Variation of electrophilicity during molecular vibrations and internal rotations

    Theoretical Chemistry Accounts1970journal article

    View DOI
    145 cites

  28. Aspects of the Softness and Hardness Concepts of Density‐Functional Theory

    Israel Journal of Chemistry1970journal article

    View DOI
    143 cites

  29. Electrophilicity index revisited

    Journal of Computational Chemistry1970journal article

    View DOI
    142 cites

  30. Variational method for determining the Fukui function and chemical hardness of an electronic system

    The Journal of Chemical Physics1970journal article

    View DOI
    142 cites

  31. Analyzing toxicity through electrophilicity

    Molecular Diversity1970journal article

    View DOI
    138 cites

  32. Validity of the minimum polarizability principle in molecular vibrations and internal rotations: An ab initio SCF study

    Journal of Physical Chemistry A1970journal article

    View DOI
    136 cites

  33. Toxicity analysis of 33'44'5-pentachloro biphenyl through chemical reactivity and selectivity profiles

    2004

    132 cites

  34. Hydrogen storage in clathrate hydrates

    Journal of Physical Chemistry A1970journal article

    View DOI
    131 cites

  35. B<sub>18</sub><sup>2−</sup>: Ax quasi-planar bowl member of the Wankel motor family

    Chemical Communications1970journal article

    View DOI
    128 cites

  36. The maximum hardness principle implies the hard/soft acid/base rule

    Journal of Chemical Physics1970journal article

    View DOI
    113 cites

  37. Group philicity and electrophilicity as possible descriptors for modeling ecotoxicity applied to chlorophenols

    Chemical Research in Toxicology1970journal article

    View DOI
    108 cites

  38. Density-functional and hydrodynamical approach to ion-atom collisions through a new generalized nonlinear Schrödinger equation

    Physical Review A1970journal article

    View DOI
    105 cites

  39. Molecular reactivity in the ground and excited electronic states through density-dependent local and global reactivity parameters

    Journal of Physical Chemistry A1970journal article

    View DOI
    104 cites

  40. Hardness, chemical potential, and valency profiles of molecules under internal rotations

    Journal of Physical Chemistry1970journal article

    View DOI
    101 cites

  41. Molecular electronic excitations and the minimum polarizability principle

    Journal of Physical Chemistry A1970journal article

    View DOI
    100 cites

  42. Dynamical behavior of Borospherene: A Nanobubble

    Scientific Reports1970journal article

    View DOI
    100 cites

  43. Stability and reactivity of all-metal aromatic and antiaromatic systems in light of the principles of maximum hardness and minimum polarizability

    Journal of Physical Chemistry A1970journal article

    View DOI
    99 cites

  44. Further links between the maximum hardness principle and the hard/soft acid/base principle: Insights from hard/soft exchange reactions

    Physical Chemistry Chemical Physics1970journal article

    View DOI
    98 cites

  45. Local hardness: A critical account

    Theoretical Chemistry Accounts1970journal article

    View DOI
    98 cites

  46. A density functional treatment of chemical reactivity and the associated electronic structure principles in the excited electronic states

    Journal of Physical Chemistry A1970journal article

    View DOI
    97 cites

  47. Woodward-Hoffmann rule in the light of the principles of maximum hardness and minimum polarizability: DFT and Ab initio SCF studies

    Journal of the American Chemical Society1970journal article

    View DOI
    96 cites

  48. Careful scrutiny of the philicity concept

    Journal of Physical Chemistry A1970journal article

    View DOI
    95 cites

  49. Understanding local electrophilicity/nucleophilicity activation through a single reactivity difference index

    Organic and Biomolecular Chemistry1970journal article

    View DOI
    92 cites

  50. Reactivity dynamics in atom - Field interactions: A quantum fluid density functional study

    Journal of Physical Chemistry A1970journal article

    View DOI
    92 cites

  51. Effect of solvation on the condensed Fukui function and the generalized philicity index

    Chemical Physics Letters1970journal article

    View DOI
    90 cites

  52. Fukui function from a gradient expansion formula, and estimate of hardness and covalent radius for an atom

    The Journal of Chemical Physics1970journal article

    View DOI
    90 cites

  53. Electronic structure principles and aromaticity

    Journal of Chemical Education1970journal article

    View DOI
    89 cites

  54. Chemical softness in model electronic systems: Dependence on temperature and chemical potential

    Chemical Physics1970journal article

    View DOI
    88 cites

  55. QSPR models for polychlorinated biphenyls: n-Octanol/water partition coefficient

    Bioorganic and Medicinal Chemistry1970journal article

    View DOI
    86 cites

  56. Effect of electric field on the global and local reactivity indices

    Chemical Physics Letters1970journal article

    View DOI
    84 cites

  57. The hydrogen trapping potential of some Li-doped star-like clusters and super-alkali systems

    Physical Chemistry Chemical Physics1970journal article

    View DOI
    83 cites

  58. ATOMS, MOLECULES, AND CLUSTERS Structure, Reactivity, and Dynamics: AROMATICITY and METAL CLUSTERS

    Atoms, Molecules, and Clusters Structure, Reactivity, and Dynamics: Aromaticity and Metal Clusters1970book

    View DOI
    82 cites

  59. Chemical reactivity from a conceptual density functional theory perspective

    Journal of the Indian Chemical Society1970journal article

    View DOI
    80 cites

  60. Electronegativity and Hardness : A Density Functional Treatment

    1992

    View DOI
    79 cites

  61. Ring Expansion of Donor-Acceptor Cyclopropane via Substituent Controlled Selective N-Transfer of Oxaziridine: Synthetic and Mechanistic Insights

    Organic Letters1970journal article

    View DOI
    79 cites

  62. pK<sub>a</sub> prediction using group philicity

    Journal of Physical Chemistry A1970journal article

    View DOI
    77 cites

  63. Pyrazine functionalized Ag(I) and Au(I)-NHC complexes are potential antibacterial agents

    Current Medicinal Chemistry1970journal article

    View DOI
    76 cites

  64. Structure and bonding of IrB<sub>12</sub><sup>-</sup>: Converting a rigid boron B<sub>12</sub> platelet to a Wankel motor

    RSC Advances1970journal article

    View DOI
    76 cites

  65. In quest of strong Be-Ng bonds among the neutral Ng-Be complexes

    Journal of Physical Chemistry A1970journal article

    View DOI
    74 cites

  66. Dynamics of chemical reactivity indices for a many-electron system in its ground and excited states

    Journal of Physical Chemistry A1970journal article

    View DOI
    74 cites

  67. Toxicity analysis of benzidine through chemical reactivity and selectivity profiles: a DFT approach

    2003

    73 cites

  68. Selectivity in Gas Adsorption by Molecular Cucurbit[6]uril

    Journal of Physical Chemistry C1970journal article

    View DOI
    73 cites

  69. Ab initio SCF and DFT studies on solvent effects on intramolecular rearrangement reactions

    Journal of Physical Chemistry A1970journal article

    View DOI
    72 cites

  70. Scaling properties of information-theoretic quantities in density functional reactivity theory

    Physical chemistry chemical physics : PCCP1970journal article

    View DOI
    70 cites

  71. Pyrrole-based new diphosphines: Pd and Ni complexes bearing the pnp pincer ligand

    Inorganic Chemistry1970journal article

    View DOI
    69 cites

  72. Confinement induced binding of noble gas atoms

    Journal of Chemical Physics1970journal article

    View DOI
    68 cites

  73. Appraisal of Chemical Bond Making, Bond Breaking, and Electron Transfer in Solution in the Light of the Principle of Maximum Hardness

    Journal of Organic Chemistry1970journal article

    View DOI
    68 cites

  74. Density functional theory of chemical hardness

    2006

    View DOI
    65 cites

  75. Synthesis, structure and electrochemical behaviour of Ru(ii)- and Pt(ii)-carbene complexes of the NCN-pincer 1,3-bis(2-pyridylmethyl)-1H- benzimidazolium chloride

    New Journal of Chemistry1970journal article

    View DOI
    64 cites

  76. Chemical Reactivity and Excited-State Density Functional Theory

    Journal of Physical Chemistry A1970journal article

    View DOI
    64 cites

  77. Comparison between the frozen core and finite differences approximations for the generalized spin-dependent global and local reactivity descriptors in small molecules

    Theoretical Chemistry Accounts1970journal article

    View DOI
    62 cites

  78. Bonding, Reactivity, and Dynamics in Confined Systems

    Journal of Physical Chemistry A1970journal article

    View DOI
    62 cites

  79. The quantum theory of motion and signatures of chaos in the quantum behaviour of a classically chaotic system

    Physics Letters, Section A: General, Atomic and Solid State Physics1970journal article

    View DOI
    62 cites

  80. Toxicity analysis of polychlorinated dibenzofurans through global and local electrophilicities

    Journal of Molecular Structure: THEOCHEM1970journal article

    View DOI
    61 cites

  81. A Cu(II)-MOF capable of fixing CO<sub>2</sub> from air and showing high capacity H<sub>2</sub> and CO<sub>2</sub> adsorption

    Chemical Communications1970journal article

    View DOI
    61 cites

  82. Atoms-in-Molecules Partitioning of a Molecular Density

    International Journal of Quantum Chemistry1970journal article

    View DOI
    60 cites

  83. Reactivity, selectivity, and aromaticity of Be<sub>3</sub><sup>2-</sup> and its complexes

    Journal of Physical Chemistry A1970journal article

    View DOI
    59 cites

  84. Ab initio SCF study of maximum hardness and maximum molecular valency principles

    Chemical Physics Letters1970journal article

    View DOI
    59 cites

  85. Initial hardness response and hardness profiles in the study of Woodward-Hoffmann rules for electrocyclizations

    Journal of Chemical Theory and Computation1970journal article

    View DOI
    57 cites

  86. Effect of spherical confinement on chemical reactivity

    Journal of Physical Chemistry A1970journal article

    View DOI
    57 cites

  87. Chemical reactivity indices for the complete series of chlorinated benzenes: Solvent effect

    Journal of Physical Chemistry A1970journal article

    View DOI
    56 cites

  88. Molecular structure, reactivity, and toxicity of the complete series of chlorinated benzenes

    Journal of Physical Chemistry A1970journal article

    View DOI
    55 cites

  89. Planar pentacoordinate carbon in CGa<sub>5</sub><sup>+</sup> derivatives

    Physical Chemistry Chemical Physics1970journal article

    View DOI
    55 cites

  90. Aromaticity and antiaromaticity of substituted fulvene derivatives: Perspectives from the information-theoretic approach in density functional reactivity theory

    Physical Chemistry Chemical Physics1970journal article

    View DOI
    55 cites

  91. Time-dependent quantum-fluid density-functional study of high-energy proton-helium collisions

    Physical Review A1970journal article

    View DOI
    55 cites

  92. Chemical bonding and reactivity: A local thermodynamic viewpoint

    Chemical Physics Letters1970journal article

    View DOI
    54 cites

  93. σ-Aromatic cyclic M<sub>3</sub><sup>+</sup> (M = Cu, Ag, Au) clusters and their complexation with dimethyl imidazol-2-ylidene, pyridine, isoxazole, furan, noble gases and carbon monoxide

    Physical Chemistry Chemical Physics1970journal article

    View DOI
    54 cites

  94. C<sub>5</sub>Li<sub>7</sub><sup>+</sup> and O<sub>2</sub>Li <sub>5</sub><sup>+</sup> as noble-gas-trapping agents

    Chemistry - A European Journal1970journal article

    View DOI
    53 cites

  95. Two Closely Related Zn(II)-MOFs for Their Large Difference in CO<sub>2</sub> Uptake Capacities and Selective CO<sub>2</sub> Sorption

    Inorganic Chemistry1970journal article

    View DOI
    53 cites

  96. Metastable behavior of noble gas inserted tin and lead fluorides

    Physical Chemistry Chemical Physics1970journal article

    View DOI
    53 cites

  97. Biological activity and toxicity: A conceptual DFT approach

    Structure and Bonding1970book

    View DOI
    52 cites

  98. A conceptual DFT approach towards analysing toxicity

    Journal of Chemical Sciences1970journal article

    View DOI
    52 cites

  99. Chemical reactivity of the spherically confined atoms

    Chemical Physics Letters1970journal article

    View DOI
    52 cites

  100. Electron affinity, electronegativity, and electrophilicity of atoms and ions

    Journal of Chemical and Engineering Data1970journal article

    View DOI
    51 cites

  101. Is It Possible to Determine Oxidation States for Atoms in Molecules Using Density-Based Quantities? An Information-Theoretic Approach and Conceptual Density Functional Theory Study

    Journal of Physical Chemistry A1970journal article

    View DOI
    51 cites

  102. Confinement induced thermodynamic and kinetic facilitation of some Diels–Alder reactions inside a CB[7] cavitand

    Journal of Computational Chemistry1970journal article

    View DOI
    51 cites

  103. Cucurbit[6]uril: A Possible Host for Noble Gas Atoms

    Journal of Physical Chemistry B1970journal article

    View DOI
    51 cites

  104. Noble-Noble Strong Union: Gold at Its Best to Make a Bond with a Noble Gas Atom

    ChemistryOpen1970journal article

    View DOI
    50 cites

  105. Low Operating Voltage Organic Field-Effect Transistors with Gelatin as a Moisture-Induced Ionic Dielectric Layer: The Issues of High Carrier Mobility

    ACS Applied Materials and Interfaces1970journal article

    View DOI
    49 cites

  106. Noble gas encapsulated B<sub>40</sub> cage

    Physical Chemistry Chemical Physics1970journal article

    View DOI
    49 cites

  107. Comparative Study on the Noble-Gas Binding Ability of BeX Clusters (X = SO<sub>4</sub>, CO<sub>3</sub>, O)

    Journal of Physical Chemistry A1970journal article

    View DOI
    49 cites

  108. Theoretical investigation of hydrogen adsorption in all-metal aromatic clusters

    RSC Advances1970journal article

    View DOI
    48 cites

  109. Modified Particle Swarm Optimization Algorithms for the Generation of Stable Structures of Carbon Clusters, C<sub>n</sub> (n = 3–6, 10)

    Frontiers in Chemistry1970journal article

    View DOI
    47 cites

  110. Formaldehyde decomposition through profiles of global reactivity indices

    Journal of Molecular Structure: THEOCHEM1970journal article

    View DOI
    46 cites

  111. How strong are the metallocene-metallocene interactions? Cases of ferrocene, ruthenocene, and osmocene

    Physical Chemistry Chemical Physics1970journal article

    View DOI
    46 cites

  112. Noble gas supported B<sub>3</sub><sup>+</sup> cluster: Formation of strong covalent noble gas-boron bonds

    RSC Advances1970journal article

    View DOI
    46 cites

  113. A tug-of-war between electronic excitation and confinement in a dynamical context

    Physical Chemistry Chemical Physics1970journal article

    View DOI
    45 cites

  114. An atom counting strategy towards analyzing the biological activity of sex hormones

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    45 cites

  115. Reactivity Dynamics

    Journal of Physical Chemistry A1970journal article

    View DOI
    45 cites

  116. How far can one push the noble gases towards bonding?: A personal account

    Molecules1970journal article

    View DOI
    45 cites

  117. Electronic structure principles and atomic shell structure

    Journal of Chemical Education1970journal article

    View DOI
    45 cites

  118. Chemical Hardness as a Possible Diagnostic of the Chaotic Dynamics of Rydberg Atoms in an External Field

    Journal of Physical Chemistry A1970journal article

    View DOI
    45 cites

  119. Concepts and methods in modern theoretical chemistry

    2013

    44 cites

  120. Are strong Brønsted acids necessarily strong Lewis acids?

    Journal of Molecular Structure: THEOCHEM1970journal article

    View DOI
    44 cites

  121. Structure and stability of (NG)<sub>n</sub>CN<sub>3</sub>Be <sub>3</sub><sup>+</sup>clusters and comparison with (NG)BeY<sup>0/+</sup>

    ChemPhysChem1970journal article

    View DOI
    43 cites

  122. A computational study on the hydrogen adsorption capacity of various lithium-Doped boron hydrides

    Journal of Computational Chemistry1970journal article

    View DOI
    43 cites

  123. Towards understanding the molecular internal rotations and vibrations and chemical reactions through the profiles of reactivity and selectivity indices: An ab initio SCF and DFT study

    Molecular Physics1970journal article

    View DOI
    43 cites

  124. Dirichlet boundary conditions and effect of confinement on chemical reactivity

    Journal of Physical Chemistry A1970journal article

    View DOI
    42 cites

  125. DFT study of some aliphatic amines using generalized philicity concept

    International Journal of Quantum Chemistry1970journal article

    View DOI
    42 cites

  126. A coupled-cluster study on the noble gas binding ability of metal cyanides versus metal halides (metal = Cu, Ag, Au)

    Journal of Computational Chemistry1970journal article

    View DOI
    42 cites

  127. Exploring the nature of silicon-noble gas bonds in H<sub>3</sub>SiNgNSi and HSiNgNSi compounds (Ng = Xe, Rn)

    International Journal of Molecular Sciences1970journal article

    View DOI
    42 cites

  128. Movement of Ng<sub>2</sub> molecules confined in a C<sub>60</sub> cage: An ab initio molecular dynamics study

    Chemical Physics Letters1970journal article

    View DOI
    41 cites

  129. Analyzing the efficiency of M <sub>n</sub> -(C<sub>2</sub>H<sub>4</sub>) (M = Sc, Ti, Fe, Ni; N = 1, 2) complexes as effective hydrogen storage materials

    Structural Chemistry1970journal article

    View DOI
    41 cites

  130. Finite temperature grand canonical ensemble study of the minimum electrophilicity principle

    Journal of Chemical Physics1970journal article

    View DOI
    41 cites

  131. Synthesis, structure and theoretical studies of Hg(II)-NH carbene complex of annulated ligand pyridinyl[1,2-a]{2-pyridylimidazol}-3-ylidene hexaflurophosphate

    Inorganica Chimica Acta1970journal article

    View DOI
    40 cites

  132. Chemical reactivity descriptor based aromaticity indices applied to Al <sub>4</sub><sup>2-</sup> and Al<sub>4</sub><sup>4-</sup> systems

    Journal of Molecular Structure: THEOCHEM1970journal article

    View DOI
    40 cites

  133. Electrophilicity index

    Chemical Reviews1970journal article

    View DOI
    40 cites

  134. A density functional study of the Claisen rearrangement of allyl aryl ether, allyl arylamine, allyl aryl thio ether, and a series of meta-substituted molecules through reactivity and selectivity profiles

    Journal of Physical Chemistry A1970journal article

    View DOI
    40 cites

  135. A Spinning Umbrella: Carbon Monoxide and Dinitrogen Bound MB<sub>12</sub><sup>-</sup> Clusters (M = Co, Rh, Ir)

    Journal of Physical Chemistry A1970journal article

    View DOI
    40 cites

  136. Bonding, reactivity and aromaticity in the light of the multicenter indices

    Journal of Molecular Structure: THEOCHEM1970journal article

    View DOI
    38 cites

  137. An electrophilicity based analysis of toxicity of aromatic compounds towards Tetrahymena pyriformis

    QSAR and Combinatorial Science1970journal article

    View DOI
    38 cites

  138. Metal-Organic Frameworks of Cu(II) Constructed from Functionalized Ligands for High Capacity H<sub>2</sub> and CO<sub>2</sub> Gas Adsorption and Catalytic Studies

    Inorganic Chemistry1970journal article

    View DOI
    38 cites

  139. Relationship between electrophilicity index, Hammett constant and nucleus-independent chemical shift

    Journal of Chemical Sciences1970journal article

    View DOI
    38 cites

  140. Ab initio study on the stability of Ng<sub>n</sub>Be<sub>2</sub>N <sub>2</sub>, Ng<sub>n</sub>Be<sub>3</sub>N<sub>2</sub> and NgBeSiN<sub>2</sub> clusters

    ChemPhysChem1970journal article

    View DOI
    37 cites

  141. Activation of Small Molecules and Hydrogenation of CO2 Catalyzed by Frustrated Lewis Pairs

    Catalysts1970journal article

    View DOI
    37 cites

  142. Bonding, aromaticity, and structure of trigonal dianion metal clusters

    Journal of Computational Chemistry1970journal article

    View DOI
    37 cites

  143. Stability analysis of finite difference schemes for quantum mechanical equations of motion

    Journal of Computational Physics1970journal article

    View DOI
    37 cites

  144. Frustrated Lewis Pairs: Bonding, Reactivity, and Applications

    The journal of physical chemistry. A1970journal article

    View DOI
    36 cites

  145. Stability of noble-gas-bound SiH<sub>3</sub><sup>+</sup> clusters

    ChemPhysChem1970journal article

    View DOI
    35 cites

  146. Synthesis and structure of 1-D Na<sub>6</sub> cluster chain with short Na-Na distance: Organic like aromaticity in inorganic metal cluster

    Chemical Communications1970journal article

    View DOI
    35 cites

  147. Scrutiny of the HSAB principle in some representative acid-base reactions

    Journal of Physical Chemistry A1970journal article

    View DOI
    35 cites

  148. A computational study on structure, stability and bonding in Noble Gas bound metal Nitrates, Sulfates and Carbonates (Metal = Cu, Ag, Au)

    Journal of Chemical Sciences1970journal article

    View DOI
    35 cites

  149. A (T-P) phase diagram of hydrogen storage on (N <sub>4</sub>C <sub>3</sub>H) <sub>6</sub>Li <sub>6</sub>

    Journal of Physical Chemistry A1970journal article

    View DOI
    34 cites

  150. Potential use of some metal clusters as hydrogen storage materials-a conceptual DFT approach

    Journal of Molecular Modeling1970journal article

    View DOI
    34 cites

  151. Ground- and excited-states reactivity dynamics of hydrogen and helium atoms

    International Journal of Quantum Chemistry1970journal article

    View DOI
    34 cites

  152. Confinement induced binding in noble gas atoms within a BN-doped carbon nanotube

    Chemical Physics Letters1970journal article

    View DOI
    34 cites

  153. New quadratic nondifferential Thomas-Fermi-Dirac-type equation for atoms

    Physical Review A1970journal article

    View DOI
    34 cites

  154. Cucurbiturils as promising hydrogen storage materials: A case study of cucurbit[7]uril

    New Journal of Chemistry1970journal article

    View DOI
    33 cites

  155. Trapping of noble gases (He-Kr) by the aromatic H<sub>3</sub><sup>+</sup> and Li<sub>3</sub><sup>+</sup> species: A conceptual DFT approach

    New Journal of Chemistry1970journal article

    View DOI
    33 cites

  156. Noble gas encapsulation: Clathrate hydrates and their HF doped analogues

    Physical Chemistry Chemical Physics1970journal article

    View DOI
    32 cites

  157. Structure and Bonding in Planar Hypercoordinate Carbon Compounds

    Chemistry (Switzerland)1970journal article

    View DOI
    32 cites

  158. Local Temperature as a Chemical Reactivity Descriptor

    Journal of Physical Chemistry Letters1970journal article

    View DOI
    32 cites

  159. Quantum fluid density functional theory of helium atom in an intense laser field

    International Journal of Quantum Chemistry1970journal article

    View DOI
    32 cites

  160. A possible union of chemical bonding, reactivity, and kinetics

    Journal of Physical Chemistry A1970journal article

    View DOI
    31 cites

  161. A new healable polymer material based on ultrafast Diels-Alder 'click' chemistry using triazolinedione and fluorescent anthracyl derivatives: A mechanistic approach

    Polymer Chemistry1970journal article

    View DOI
    31 cites

  162. A theoretical investigation on boron-ligand cooperation to activate molecular hydrogen by a frustrated Lewis pair and subsequent reduction of carbon dioxide

    Physical Chemistry Chemical Physics1970journal article

    View DOI
    31 cites

  163. Local descriptors around a transition state: A link between chemical bonding and reactivity

    Journal of Physical Chemistry A1970journal article

    View DOI
    31 cites

  164. Quantum fluid dynamics of a classically chaotic oscillator

    Physics Letters A1970journal article

    View DOI
    31 cites

  165. Structure and stability of noble gas bound EX 3 + compounds (E = C, Ge, Sn, Pb; X = H, F, Cl, Br)

    Journal of Computational Chemistry1970journal article

    View DOI
    31 cites

  166. Local hardness equalization and the principle of maximum hardness

    Journal of Chemical Physics1970journal article

    View DOI
    30 cites

  167. Pd(II)-N-heterocyclic carbene complexes of 2,6-bis{N-methyl-(imidazolium/ benzimidazolium)}pyrazinechloride: Synthesis, structure, catalysis and theoretical studies

    Inorganica Chimica Acta1970journal article

    View DOI
    30 cites

  168. A computational study on hydrogenation of CO <sub>2</sub> , catalyzed by a bridged B/N frustrated Lewis pair

    Structural Chemistry1970journal article

    View DOI
    30 cites

  169. Cyanide-isocyanide isomerization: stability and bonding in noble gas inserted metal cyanides (metal = Cu, Ag, Au)

    Physical Chemistry Chemical Physics1970journal article

    View DOI
    30 cites

  170. Encapsulation of small gas molecules and rare gas atoms inside the octa acid cavitand

    Theoretical Chemistry Accounts1970journal article

    View DOI
    30 cites

  171. Aromaticity in cyclic alkali clusters

    Physical Chemistry Chemical Physics1970journal article

    View DOI
    29 cites

  172. Bonding and aromaticity in an all-metal sandwich-like compound, Be<sub>8</sub><sup>2 -</sup>

    Chemical Physics Letters1970journal article

    View DOI
    29 cites

  173. Reactivity dynamics of confined atoms in the presence of an external magnetic field

    European Physical Journal D1970journal article

    View DOI
    28 cites

  174. An atom counting and electrophilicity based QSTR approach

    Journal of Chemical Sciences1970journal article

    View DOI
    28 cites

  175. Theoretical study of the trans-N<sub>2</sub>H<sub>2</sub> → cis-N<sub>2</sub>H<sub>2</sub> and F<sub>2</sub>S<sub>2</sub> → FSSF reactions in gas and solution phases

    Journal of Molecular Structure: THEOCHEM1970journal article

    View DOI
    28 cites

  176. A noble interaction: An assessment of noble gas binding ability of metal oxides (metal = Cu, Ag, Au)

    International Journal of Quantum Chemistry1970journal article

    View DOI
    28 cites

  177. Optical response and gas sequestration properties of metal cluster supported graphene nanoflakes

    Physical Chemistry Chemical Physics1970journal article

    View DOI
    28 cites

  178. Quantum fluid density functional theory of time-dependent phenomena: Ion-atom collisions

    Chemical Physics Letters1970journal article

    View DOI
    28 cites

  179. On the stability of noble gas bound 1-tris(pyrazolyl)borate beryllium and magnesium complexes

    New Journal of Chemistry1970journal article

    View DOI
    28 cites

  180. Reactivity dynamics of a confined molecule in presence of an external magnetic field

    International Journal of Quantum Chemistry1970journal article

    View DOI
    28 cites

  181. A molecular dynamics study on sI hydrogen hydrate

    Journal of Molecular Modeling1970journal article

    View DOI
    27 cites

  182. Attractive Xe-Li interaction in Li-decorated clusters

    Computational and Theoretical Chemistry1970journal article

    View DOI
    27 cites

  183. A connection between softness and magnetizability

    Journal of Molecular Structure: THEOCHEM1970journal article

    View DOI
    27 cites

  184. Does Confinement Always Lead to Thermodynamically and/or Kinetically Favorable Reactions? A Case Study using Diels–Alder Reactions within ExBox<sup>+4</sup> and CB[7]

    ChemPhysChem1970journal article

    View DOI
    27 cites

  185. Thomas-Fermi-type method for the direct calculation of electronic densities and properties of atoms and ions

    Physical Review A1970journal article

    View DOI
    27 cites

  186. Role of Lithium Decoration on Hydrogen Storage Potential

    2017

    View DOI
    26 cites

  187. Chemical reactivity through structure-stability landscape

    International Journal of Quantum Chemistry1970journal article

    View DOI
    26 cites

  188. DFT study on the ground state and excited state intramolecular proton transfer of propargyl arm containing Schiff bases in solution and gas phases

    Computational and Theoretical Chemistry1970journal article

    View DOI
    26 cites

  189. Role of aromaticity and charge of a system in its hydrogen trapping potential and vice versa

    Physical Chemistry Chemical Physics1970journal article

    View DOI
    26 cites

  190. DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science

    ChemRxiv1970other

    View DOI
    26 cites

  191. Encapsulation of Mg<sub>2</sub> inside a C<sub>60</sub> cage forms an electride

    Journal of Computational Chemistry1970journal article

    View DOI
    26 cites

  192. Hydrophobicity versus electrophilicity: A new protocol toward quantitative structure–toxicity relationship

    Chemical Biology and Drug Design1970journal article

    View DOI
    26 cites

  193. MNgCCH (M = Cu, Ag, Au; Ng = Xe, Rn): The First Set of Compounds with M-Ng-C Bonding Motif

    Journal of Physical Chemistry A1970journal article

    View DOI
    26 cites

  194. Quantum fluid density functional theory of time-dependent processes

    International Journal of Quantum Chemistry1970journal article

    View DOI
    26 cites

  195. Hardness dynamics in a chemical reaction

    Chemical Physics Letters1970journal article

    View DOI
    26 cites

  196. Toward analyzing some neutral and cationic boron-lithium clusters (B <sub>x</sub>Li <sub>y</sub> x = 2-6; Y = 1, 2) as effective hydrogen storage materials: A conceptual density functional study

    International Journal of Quantum Chemistry1970journal article

    View DOI
    25 cites

  197. Aromaticity and hydrogen storage capability of planar N<sub>6</sub><sup>4-</sup> and N<sub>4</sub><sup>2-</sup> rings

    Chemical Physics Letters1970journal article

    View DOI
    25 cites

  198. Electronegativity dynamics in a chemical reaction

    International Journal of Quantum Chemistry1970journal article

    View DOI
    25 cites

  199. In quest of a superhalogen supported covalent bond involving a noble gas atom

    Journal of Physical Chemistry A1970journal article

    View DOI
    25 cites

  200. Acidity of meta- and para-substituted aromatic acids: A conceptual DFT study

    New Journal of Chemistry1970journal article

    View DOI
    24 cites

  201. Quantitative structure-toxicity relationship: An “in silico study” using electrophilicity and hydrophobicity as descriptors

    International Journal of Quantum Chemistry1970journal article

    View DOI
    24 cites

  202. CSi<sub>n</sub>Ge<sub>4−n</sub><sup>2+</sup> (n = 1-3): prospective systems containing planar tetracoordinate carbon (ptC)

    Physical Chemistry Chemical Physics1970journal article

    View DOI
    23 cites

  203. Variation in aromaticity and bonding patterns in a reaction cycle involving Be<sub>3</sub><sup>2 -</sup> and Mg<sub>3</sub><sup>2 -</sup> dianions

    Journal of Molecular Structure: THEOCHEM1970journal article

    View DOI
    23 cites

  204. Cycloaddition Reactions between H<sub>2</sub>C = CHR (R = H, CN, CH<sub>3</sub>) and a Cyclic P/B Frustrated Lewis Pair: A DFT Study

    Journal of Physical Chemistry A1970journal article

    View DOI
    23 cites

  205. Unprecedented Bonding Situation in Viable E<sub>2</sub>(NHB<sup>Me</sup>)<sub>2</sub> (E=Be, Mg; NHB<sup>Me</sup>=(HCN<sup>Me</sup>)<sub>2</sub>B) Complexes: Neutral E<sub>2</sub> Forms a Single E−E Covalent Bond

    Angewandte Chemie - International Edition1970journal article

    View DOI
    23 cites

  206. Noble Gas Inserted Metal Acetylides (Metal = Cu, Ag, Au)

    Journal of Physical Chemistry A1970journal article

    View DOI
    23 cites

  207. Noble gas bound beryllium chromate and beryllium hydrogen phosphate: A comparison with noble gas bound beryllium oxide

    RSC Advances1970journal article

    View DOI
    23 cites

  208. Hardness and bond index profiles of hydrogen-bonded complexes with single-minimum and double-minimum potentials

    Journal of Molecular Structure: THEOCHEM1970journal article

    View DOI
    23 cites

  209. Using QSPR models to predict the enthalpy of vaporization of 209 polychlorinated biphenyl congeners

    QSAR and Combinatorial Science1970journal article

    View DOI
    22 cites

  210. Describing the chemical character of a magma

    Chemical Geology1970journal article

    View DOI
    22 cites

  211. Atomic Clusters: Structure, Reactivity, Bonding, and Dynamics

    Frontiers in Chemistry1970journal article

    View DOI
    22 cites

  212. A conceptual DFT analysis of the plausible mechanism of some pericyclic reactions

    Structural Chemistry1970journal article

    View DOI
    22 cites

  213. Flexibility Induced Encapsulation of Ultrafine Palladium Nanoparticles into Organic Cages for Tsuji-Trost Allylation

    ACS Applied Materials and Interfaces1970journal article

    View DOI
    22 cites

  214. Density functional theory studies of boron clusters with exotic properties in bonding, aromaticity and reactivity

    Physical Chemistry Chemical Physics1970journal article

    View DOI
    21 cites

  215. Electride Characteristics of Some Binuclear Sandwich Complexes of Alkaline Earth Metals, M<sub>2</sub>(η<sup>5</sup>-L)<sub>2</sub>(M = Be, Mg; L = C<sub>5</sub>H<sub>5</sub><sup>-</sup>, N<sub>5</sub><sup>-</sup>, P<sub>5</sub><sup>-</sup>, As<sub>5</sub><sup>-</sup>)

    Journal of Physical Chemistry A1970journal article

    View DOI
    21 cites

  216. Filling the void: Controlled donor-acceptor interaction facilitates the formation of an M-M single bond in the zero oxidation state of M (M = Zn, Cd, Hg)

    Dalton Transactions1970journal article

    View DOI
    21 cites

  217. Boron Nanowheels with Axles Containing Noble Gas Atoms: Viable Noble Gas Bound M©B<sub>10</sub><sup>−</sup> Clusters (M=Nb, Ta)

    Chemistry - A European Journal1970journal article

    View DOI
    21 cites

  218. Stabilization of Boron-Boron Triple Bonds by Mesoionic Carbenes

    ACS Omega1970journal article

    View DOI
    21 cites

  219. Stable NCNgNSi (Ng=Kr, Xe, Rn) Compounds with Covalently Bound C-Ng-N Unit: Possible Isomerization of NCNSi through the Release of the Noble Gas Atom

    Chemistry - A European Journal1970journal article

    View DOI
    21 cites

  220. Density functional calculation of a characteristic atomic radius

    Journal of Molecular Structure: THEOCHEM1970journal article

    View DOI
    21 cites

  221. Analyzing torquoselectivity in electrocyclic ring opening reactions of trans-3,4-dimethylcyclobutene and 3-formylcyclobutene through electronic structure principles

    Physical Chemistry Chemical Physics1970journal article

    View DOI
    21 cites

  222. A new form for the kinetic energy-density functional for many-electron systems

    Chemical Physics Letters1970journal article

    View DOI
    20 cites

  223. Aromaticity in all-metal annular systems: The counter-ion effect

    Physical Chemistry Chemical Physics1970journal article

    View DOI
    20 cites

  224. CB<sub>6</sub>Al<sup>0/+</sup>: Planar hexacoordinate boron (phB) in the global minimum structure

    Physical Chemistry Chemical Physics1970journal article

    View DOI
    20 cites

  225. In silico studies on selected neutral molecules, CGa<sub>2</sub>Ge<sub>2</sub>, CAlGaGe<sub>2</sub>, and CSiGa<sub>2</sub>Ge containing planar tetracoordinate carbon

    Atoms1970journal article

    View DOI
    20 cites

  226. A computational investigation of the activation of allene (H<sub>2</sub>C = C = CHR; R = H, CH<sub>3</sub>, CN) by a frustrated phosphorous/boron Lewis pair

    Chemical Physics Letters1970journal article

    View DOI
    20 cites

  227. Determination of stable structure of a cluster using convolutional neural network and particle swarm optimization

    Theoretical Chemistry Accounts1970journal article

    View DOI
    20 cites

  228. Chemical reactivity theory

    2009

    19 cites

  229. Reactivity Descriptors

    2004

    View DOI
    19 cites

  230. Host-guest interactions in ExBox<sup>4+</sup>

    ChemPhysChem1970journal article

    View DOI
    19 cites

  231. A one-pot Garratt-Braverman cyclization and Scholl oxidation route to acene-helicene hybrids

    RSC Advances1970journal article

    View DOI
    19 cites

  232. Electrophilicity kernel and its hierarchy through softness in conceptual density functional theory

    International Journal of Quantum Chemistry1970journal article

    View DOI
    19 cites

  233. Possibility of having HF-doped hydrogen hydrates

    Journal of Physical Chemistry C1970journal article

    View DOI
    19 cites

  234. CSiGaAl<sub>2</sub><sup>-/0</sup> and CGeGaAl<sub>2</sub><sup>-/0</sup> having planar tetracoordinate carbon atoms in their global minimum energy structures

    Journal of Computational Chemistry1970journal article

    View DOI
    19 cites

  235. Regioselectivity in the chemical reactions between molecules and protons: A quantum fluid density functional study

    Journal of Physical Chemistry A1970journal article

    View DOI
    19 cites

  236. HNgBeF<sub>3</sub> (Ng = Ar-Rn): Superhalogen-supported noble gas insertion compounds

    International Journal of Quantum Chemistry1970journal article

    View DOI
    19 cites

  237. Noble Gas Binding Ability of Metal-Bipyridine Monocationic Complexes (Metal=Cu, Ag, Au): A Computational Study

    ChemistrySelect1970journal article

    View DOI
    19 cites

  238. Exploring advanced nanostructures and functional materials for efficient hydrogen storage: a theoretical investigation on mechanisms, adsorption process, and future directions

    2025

    View DOI
    18 cites

  239. NeVAE: A Deep Generative Model for Molecular Graphs

    2019

    View DOI
    18 cites

  240. Is electrophilicity a kinetic or a thermodynamic concept

    2006

    18 cites

  241. An atom counting QSPR protocol

    QSAR and Combinatorial Science1970journal article

    View DOI
    18 cites

  242. Fast "eS-Click" Reaction Involving Furfuryl and Triazolinedione Functionalities toward Designing a Healable Polymethacrylate

    Macromolecules1970journal article

    View DOI
    18 cites

  243. A Complex Containing Four Magnesium Atoms and Two Mg–Mg Bonds Behaving as an Electride

    European Journal of Inorganic Chemistry1970journal article

    View DOI
    18 cites

  244. A philicity based analysis of adsorption of small molecules in zeolites

    Journal of Chemical Sciences1970journal article

    View DOI
    18 cites

  245. Activation of Small Molecules (H<sub>2</sub>, CO<sub>2</sub>, N<sub>2</sub>O, CH<sub>4</sub>, and C<sub>6</sub>H<sub>6</sub>) by a Porphyrinoid-Based Dimagnesium(I) Complex, an Electride

    ACS Omega1970journal article

    View DOI
    18 cites

  246. Confinement of (HF)<sub>2</sub>in C<sub>n</sub> (n = 60, 70, 80, 90) cages

    Chemical Physics Letters1970journal article

    View DOI
    17 cites

  247. Molecular reactivity dynamics in a confined environment

    Physical Chemistry Chemical Physics1970journal article

    View DOI
    17 cites

  248. Quantitative Structure–Toxicity Relationship in Bioactive Molecules from a Conceptual DFT Perspective

    Pharmaceuticals1970journal article

    View DOI
    17 cites

  249. Comment on "ruling Out Any Electrophilicity Equalization Principle"

    Journal of Physical Chemistry A1970journal article

    View DOI
    17 cites

  250. Arsenic toxicity: An atom counting and electrophilicity-based protocol

    Molecular Diversity1970journal article

    View DOI
    17 cites

  251. Towards understanding metal aromaticity in different spin states: A density functional theory and information-theoretic approach analysis

    Chemical Physics Letters1970journal article

    View DOI
    17 cites

  252. Chemical reactivity analysis on 33′44′55′-hexa chlorobiphenyl - A DFT approach

    Journal of Molecular Structure: THEOCHEM1970journal article

    View DOI
    17 cites

  253. Substituent effects

    Journal of Physical Chemistry A1970journal article

    View DOI
    17 cites

  254. Chemical reactivity dynamics and quantum chaos in highly excited hydrogenatoms in an external field: A quantum potential approach

    International Journal of Molecular Sciences1970journal article

    View DOI
    17 cites

  255. Binding of Small Gas Molecules by Metal-Bipyridyl Monocationic Complexes (Metal = Cu, Ag, Au) and Possible Bond Activations Therein

    Journal of Physical Chemistry A1970journal article

    View DOI
    17 cites

  256. The strongest CO binding and the highest C-O stretching frequency

    Physical Chemistry Chemical Physics1970journal article

    View DOI
    17 cites

  257. Exchange-correlation potential and excited-state density functional theory

    International Journal of Quantum Chemistry1970journal article

    View DOI
    17 cites

  258. Redox and Lewis acid-base activities through an electronegativity-hardness landscape diagram

    Journal of Molecular Modeling1970journal article

    View DOI
    16 cites

  259. Chapter 13 Chemical reactivity dynamics in ground and excited electronic states

    Theoretical and Computational Chemistry1970book

    View DOI
    16 cites

  260. Carbo-cages: A computational study

    Journal of Organic Chemistry1970journal article

    View DOI
    15 cites

  261. Charge-based DFT descriptors for Diels-Alder reactions

    Journal of Physical Organic Chemistry1970journal article

    View DOI
    15 cites

  262. Synthesis and structure of a 3D porous network containing aromatic 1D chains of Li<sub>6</sub> rings: Experimental and computational studies

    Journal of Physical Chemistry A1970journal article

    View DOI
    15 cites

  263. Small molecule activation and dehydrogenation of an amine–borane system using frustrated Lewis pairs

    Structural Chemistry1970journal article

    View DOI
    15 cites

  264. Self-healable functional polymers based on Diels-Alder 'click chemistry' involving substituted furan and triazolinedione derivatives: A simple and very fast approach

    Polymer Chemistry1970journal article

    View DOI
    15 cites

  265. Changes in Structure and Reactivity of Ng<sub>2</sub> Encapsulated in Fullerenes: A Density Functional Theory Study

    Frontiers in Chemistry1970journal article

    View DOI
    15 cites

  266. Philicity based site activation model towards understanding the Markovnikov regioselectivity rule

    Journal of Molecular Structure: THEOCHEM1970journal article

    View DOI
    15 cites

  267. An Intramolecular Charge Transfer Induced Fluorescent Chemosensor for Selective Detection of Mercury (II) and its Self-Turn-On Inside Live Cells at Physiological pH

    ChemistrySelect1970journal article

    View DOI
    15 cites

  268. Adsorption of Molecular Hydrogen on Lithium-Phosphorus Double-Helices

    Journal of Physical Chemistry C1970journal article

    View DOI
    15 cites

  269. Fixation of nitrous oxide (N<sub>2</sub>O) by 1, 4, 2, 5-diazadiborinine: A DFT study

    International Journal of Quantum Chemistry1970journal article

    View DOI
    15 cites

  270. Endohedral gas adsorption by cucurbit[7]uril: A theoretical study

    Physical Chemistry Chemical Physics1970journal article

    View DOI
    15 cites

  271. CONCEPTS AND METHODS IN MODERN THEORETICAL CHEMISTRY: Electronic Structure and Reactivity

    Concepts and Methods in Modern Theoretical Chemistry: Electronic Structure and Reactivity1970book

    View DOI
    15 cites

  272. Structure, stability, and nature of bonding in carbon monoxide bound EX3+ complexes (E = group 14 element; X = H, F, Cl, Br, I)

    Journal of Computational Chemistry1970journal article

    View DOI
    15 cites

  273. First-gradient corrections in Thomas-Fermi theory

    Physical Review A1970journal article

    View DOI
    15 cites

  274. On the relationship among Ghosh-Berkowitz-Parr entropy, Shannon entropy and Fisher information

    2021

    View DOI
    14 cites

  275. Chemical Reactivity and Dynamics within a Density-based Quantum Mechanical Framework

    2002

    View DOI
    14 cites

  276. Gas storage potential of ExBox<sup>4+</sup> and its Li-decorated derivative

    Physical Chemistry Chemical Physics1970journal article

    View DOI
    14 cites

  277. Stability and structural dynamics of Be<sub>32-</sub> clusters

    Chemical Physics Letters1970journal article

    View DOI
    14 cites

  278. Net reactivity index (Δω<sub>R</sub><sup>±</sup>)

    Journal of Physical Organic Chemistry1970journal article

    View DOI
    14 cites

  279. Can a chemical bond be exclusively covalent or ionic?

    Journal of Chemical Sciences1970journal article

    View DOI
    14 cites

  280. Conceptual DFT based electronic structure principles in a dynamical context

    Journal of the Indian Chemical Society1970journal article

    View DOI
    14 cites

  281. Intriguing structural, bonding and reactivity features in some beryllium containing complexes

    Physical Chemistry Chemical Physics1970journal article

    View DOI
    14 cites

  282. Intermolecular ligand exchange in alkyltin trihalides: Semiempirical and density functional theory calculations

    Journal of Molecular Structure: THEOCHEM1970journal article

    View DOI
    14 cites

  283. Theoretical study on the complete series of chloroanilines

    Journal of Physical Chemistry A1970journal article

    View DOI
    14 cites

  284. Chemical reactivity of the compressed noble gas atoms and their reactivity dynamics during collisions with protons

    Proceedings of the Indian Academy of Sciences: Chemical Sciences1970journal article

    View DOI
    14 cites

  285. NgMCp<sup>+</sup>: Noble Gas Bound Half-Sandwich Complexes (Ng = He-Rn, M = Be-Ba, and Cp = η<sup>5</sup>-C<sub>5</sub>H<sub>5</sub>)

    Journal of Physical Chemistry A1970journal article

    View DOI
    14 cites

  286. Improved hardness parameters for molecules

    Proceedings of the Indian Academy of Sciences - Chemical Sciences1970journal article

    View DOI
    14 cites

  287. Orbital free DFT versus single density equation: A perspective through quantum domain behavior of a classically chaotic system

    Physical Chemistry Chemical Physics1970journal article

    View DOI
    14 cites

  288. Multi‐decker sandwich complexes using Be<sub>3</sub><sup>2−</sup> and Mg<sub>3</sub><sup>2−</sup> dianions

    2009

    View DOI
    13 cites

  289. Isomers of C<sub>12</sub>N<sub>12</sub> as potential hydrogen storage materials and the effect of the electric field therein

    RSC Advances1970journal article

    View DOI
    13 cites

  290. Global Optimization: A Soft Computing Perspective

    Journal of Physical Chemistry Letters1970journal article

    View DOI
    13 cites

  291. A conceptual density functional study of structure, bonding, reactivity and the possibility of bond-stretch isomerism in some neutral sulfur clusters, Sn (n=3-8)

    Journal of Sulfur Chemistry1970journal article

    View DOI
    13 cites

  292. Catalyst electronic polarizability and enantiomeric excess in asymmetric hydrogenation

    Tetrahedron1970journal article

    View DOI
    13 cites

  293. Structure, bonding, reactivity and aromaticity of some selected Zn-clusters

    Journal of Molecular Structure: THEOCHEM1970journal article

    View DOI
    13 cites

  294. Comparison Between Electride Characteristics of Li<sub>3</sub>@B<sub>40</sub> and Li<sub>3</sub>@C<sub>60</sub>

    Frontiers in Chemistry1970journal article

    View DOI
    13 cites

  295. Can a decrease in anti-aromaticity increase the dihydrogen activation ability of a frustrated phosphorous/borane Lewis pair?: a DFT study

    Theoretical Chemistry Accounts1970journal article

    View DOI
    13 cites

  296. Alkylation of enolates: An electrophilicity perspective

    International Journal of Quantum Chemistry1970journal article

    View DOI
    13 cites

  297. Statistical significance of the maximum hardness principle applied to some selected chemical reactions

    Molecules1970journal article

    View DOI
    13 cites

  298. Application of quantum chemical descriptors in computational medicinal chemistry and chemoinformatics

    2006

    12 cites

  299. Atomic and molecular properties from the density functional definition of electronegativity

    1991

    12 cites

  300. On the Periodicity of the Information Theory and Conceptual DFT-Based Reactivity Descriptors

    Journal of Physical Chemistry A1970journal article

    View DOI
    12 cites

  301. Substituent Effects on Electride Characteristics of Mg<sub>2</sub>(η<sup>5</sup>-C<sub>5</sub>H<sub>5</sub>)<sub>2</sub>: A Theoretical Study

    Journal of Physical Chemistry A1970journal article

    View DOI
    12 cites

  302. Two empirical formulae for estimating standard entropy of inorganic ionic solids and a possible connection between two associated electronic structure principles

    Polyhedron1970journal article

    View DOI
    12 cites

  303. Chemical information insights into the series of chloroanisoles - A theoretical approach

    Journal of Molecular Structure: THEOCHEM1970journal article

    View DOI
    12 cites

  304. Host–guest interactions between octa acid and cations/nucleobases

    Journal of Computational Chemistry1970journal article

    View DOI
    12 cites

  305. Quantum fluid density functional theory of chemical reactivity in a two- state ensemble

    Journal of Molecular Structure: THEOCHEM1970journal article

    View DOI
    12 cites

  306. Ligand-Supported E<sub>3</sub> Clusters (E=Si–Sn)

    Chemistry - A European Journal1970journal article

    View DOI
    12 cites

  307. Viability of aromatic all-pnictogen anions

    Physical Chemistry Chemical Physics1970journal article

    View DOI
    12 cites

  308. Structure, stability, reactivity and bonding in noble gas compounds

    2024

    View DOI
    11 cites

  309. A Comparative Study of Two Quantum Chemical Descriptors in Predicting Toxicity of Aliphatic Compounds towards<i>Tetrahymena pyriformis</i>

    2010

    View DOI
    11 cites

  310. Reactivity Descriptors

    2003

    View DOI
    11 cites

  311. Metal (copper) segregation in magmas

    Lithos1970journal article

    View DOI
    11 cites

  312. The inorganic analogues of carbo-benzene

    Chemical Physics Letters1970journal article

    View DOI
    11 cites

  313. BSi<sub>n</sub>Ge<sub>4−n</sub><sup>+</sup> (n = 0−2): prospective systems containing planar tetracoordinate boron (ptB)

    Journal of Chemical Sciences1970journal article

    View DOI
    11 cites

  314. Variation in electrophilicity on electronic excitation

    Journal of Physical Organic Chemistry1970journal article

    View DOI
    11 cites

  315. Erratum: An atom counting QSPR protocol (QSAR and Combinatorial Science (2008) vol. 27 (2) (208-230) 10.1002/qsar.200730109)

    QSAR and Combinatorial Science1970journal article

    View DOI
    11 cites

  316. Does confinement alter the ionization energy and electron affinity of atoms?

    European Physical Journal D1970journal article

    View DOI
    11 cites

  317. Chemical reactivity patterns of [n]paracyclophanes

    Journal of Molecular Structure: THEOCHEM1970journal article

    View DOI
    11 cites

  318. Integrating firefly algorithm with density functional theory for global optimization of Al<sub>4</sub><sup>2−</sup> clusters

    Theoretical Chemistry Accounts1970journal article

    View DOI
    11 cites

  319. Quantitative structure-toxicity relationship models based on hydrophobicity and electrophilicity

    Methods in Pharmacology and Toxicology1970book chapter

    View DOI
    11 cites

  320. Bond stretch isomerism in Be<sub>3</sub><sup>2-</sup> driven by the Renner-Teller effect

    Physical Chemistry Chemical Physics1970journal article

    View DOI
    11 cites

  321. Chemical reactivity

    Journal of Chemical Sciences1970journal article

    View DOI
    11 cites

  322. Diagrams for comprehensive molecular orbital-based chemical reaction analyses: Reactive orbital energy diagrams

    Physical Chemistry Chemical Physics1970journal article

    View DOI
    11 cites

  323. Modeling of 1-D Nanowires and analyzing their Hydrogen and Noble Gas Binding Ability

    Journal of Chemical Sciences1970journal article

    View DOI
    11 cites

  324. Quantitative structure-activity/property/toxicity relationships through conceptual density functional theory-based reactivity descriptors

    Pharmaceutical Sciences: Breakthroughs in Research and Practice1970book chapter

    View DOI
    11 cites

  325. Sequestration and activation of small gas molecules on BN-flakes and the effect of various metal oxide molecules therein

    Journal of Physical Chemistry C1970journal article

    View DOI
    11 cites

  326. Three coordinated first row-transition metal complexes, [M{N(SiMe3)2}3]−1/0: Structure, bonding, and magnetic properties

    2024

    View DOI
    10 cites

  327. On the aromaticity of substituted benzene

    2023

    View DOI
    10 cites

  328. Electrophilicity as a Possible Descriptor of the Kinetic Behaviour

    2005

    View DOI
    10 cites

  329. Methane hydrates and their HF doped analogues

    Chemical Physics Letters1970journal article

    View DOI
    10 cites

  330. A conceptual DFT and information-theoretic approach towards QSPR modeling in polychlorobiphenyls

    Journal of Mathematical Chemistry1970journal article

    View DOI
    10 cites

  331. An Understanding of the Origin of Chemical Reactivity from a Conceptual DFT Approach

    A Matter of Density: Exploring the Electron Density Concept in the Chemical, Biological, and Materials Sciences1970book chapter

    View DOI
    10 cites

  332. Heterotrimetallic compounds containing Mo-M-Li [M = K, Rb and Cs] clusters: Synthesis, structure, bonding, aromaticity and theoretical investigations of Li <sub>2</sub>M <sub>2</sub> [M = K and Rb] and Cs <sub>4</sub> rings

    Physical Chemistry Chemical Physics1970journal article

    View DOI
    10 cites

  333. Some novel molecular frameworks involving representative elements

    Physical Chemistry Chemical Physics1970journal article

    View DOI
    10 cites

  334. Application of activation hardness in perturbed pericyclic reactions: A case study involving electrocyclic ring opening reactions of heterocyclobutenes

    Journal of Physical Organic Chemistry1970journal article

    View DOI
    10 cites

  335. Molecular Electrides: An In Silico Perspective

    ChemPhysChem1970journal article

    View DOI
    10 cites

  336. Unveiling novel reactivity of P/Al frustrated Lewis pair: ring size-dependent activation of cyclic ethers/thioethers and CO<sub>2</sub> insertion therein

    Journal of Chemical Sciences1970journal article

    View DOI
    10 cites

  337. Change in optoelectronic properties of ExBox<sup>+4</sup> on functionalization and guest encapsulation

    Physical Chemistry Chemical Physics1970journal article

    View DOI
    10 cites

  338. A dynamical study of the principle of maximum hardness

    Proceedings of the Indian Academy of Sciences - Chemical Sciences1970journal article

    View DOI
    10 cites

  339. An In Silico QSAR Model Study Using Electrophilicity as a Possible Descriptor Against T. Brucei

    2019

    View DOI
    9 cites

  340. Favorable Direction in a Chemical Reaction Through the Maximum Hardness Principle

    2017

    View DOI
    9 cites

  341. Conceptual density functional theory (DFT) approach to all-metal aromaticity and hydrogen storage

    2015

    View DOI
    9 cites

  342. Nonlinear Chemical Dynamics

    1990

    View DOI
    9 cites

  343. Bohmian trajectory from the "classical" Schrödinger equation

    Chaos1970journal article

    View DOI
    9 cites

  344. Fitness landscapes in natural rocks system evolution: A conceptual DFT treatment

    Journal of Chemical Sciences1970journal article

    View DOI
    9 cites

  345. Local reactivity descriptors of the important atoms in chelotropic reactions provide insight into their global variants along the reaction path

    International Journal of Quantum Chemistry1970journal article

    View DOI
    9 cites

  346. Possible C-F bond activation by B(C<sub>6</sub>F<sub>5</sub>)<sub>3</sub>/lutidine and Al(C<sub>6</sub>F<sub>5</sub>)<sub>3</sub>/lutidine frustrated Lewis pair: an in silico study

    Journal of Chemical Sciences1970journal article

    View DOI
    9 cites

  347. A (T–P) phase diagram for the adsorption/desorption of carbon dioxide and hydrogen in a Cu(II)-MOF

    Polyhedron1970journal article

    View DOI
    9 cites

  348. A machine learning technique toward generating minimum energy structures of small boron clusters

    International Journal of Quantum Chemistry1970journal article

    View DOI
    9 cites

  349. Hydrogen trapping potential of (HF)<sub>m</sub> (m=1-8) and (H<sub>2</sub>O)<sub>n</sub> (n=1-10) clusters

    Computational and Theoretical Chemistry1970journal article

    View DOI
    9 cites

  350. QSPR models for n-octanol/water partition coefficient and enthalpy of vaporization using CDFT and information theory-based descriptors

    2024

    View DOI
    8 cites

  351. Bonding, reactivity and aromaticity in some novel all-metal metallocenes

    2008

    8 cites

  352. Unique bonding pattern and resulting bond stretch isomerism in Be<sub>3</sub><sup>2-</sup>

    International Journal of Quantum Chemistry1970journal article

    View DOI
    8 cites

  353. Quantum equivalence of a driven triple-well Van der Pol oscillator: A QTM study

    Chemical Physics1970journal article

    View DOI
    8 cites

  354. DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

    Physical Chemistry Chemical Physics1970journal article

    View DOI
    8 cites

  355. Fischer and Schrock carbene complexes in the light of global and local electrophilicity-based descriptors

    Journal of Physical Organic Chemistry1970journal article

    View DOI
    8 cites

  356. Planar hypercoordinate carbon

    Atomic Clusters with Unusual Structure, Bonding and Reactivity: Theoretical Approaches, Computational Assessment and Applications1970book chapter

    View DOI
    8 cites

  357. Ligand stabilized transient “MNC” and its influence on MNC → MCN isomerization process: a computational study (M = Cu, Ag, and Au)

    Theoretical Chemistry Accounts1970journal article

    View DOI
    8 cites

  358. Confinement induced catalytic activity in a Diels-Alder reaction: comparison among various CB[n], n = 6–8, cavitands

    Journal of Molecular Modeling1970journal article

    View DOI
    8 cites

  359. Solution of the “Classical” Schrödinger equation for a driven symmetric triple well: A comparison with its classical counterpart

    International Journal of Quantum Chemistry1970journal article

    View DOI
    8 cites

  360. Improved Z-dependence of the ground-state energies of neutral atoms

    Journal of Chemical Sciences1970journal article

    View DOI
    8 cites

  361. Mechanochemical Diels–Alder Reactions: Conceptual Density Functional Theory and Information‐Theoretic Analyses

    2025

    View DOI
    7 cites

  362. Electronic structure and reactivity

    2013

    7 cites

  363. CHAOTIC DYNAMICS OF SOME QUANTUM ANHARMONIC OSCILLATORS

    1998

    7 cites

  364. QUANTUM CHAOS IN RYDBERG ATOMS : A QUANTUM POTENTIAL APPROACH

    1996

    7 cites

  365. Aromaticity in polyacenes and their structural analogues

    Current Organic Chemistry1970journal article

    View DOI
    7 cites

  366. Density dynamics in some quantum systems

    International Journal of Quantum Chemistry1970journal article

    View DOI
    7 cites

  367. On the Nature of the Partial Covalent Bond between Noble Gas Elements and Noble Metal Atoms

    Molecules1970journal article

    View DOI
    7 cites

  368. Bonding, aromaticity and reactivity patterns in some all-metal and non-metal clusters

    Journal of Chemical Sciences1970journal article

    View DOI
    7 cites

  369. Effect of substitution on the bonding in He dimer confined within dodecahedrane: A computational study

    Journal of Computational Chemistry1970journal article

    View DOI
    7 cites

  370. Noble Gas Binding Ability of an Au(I) Cation Stabilized by a Frustrated Lewis Pair: A DFT Study

    Frontiers in Chemistry1970journal article

    View DOI
    7 cites

  371. Quantum analogue of the kolmogorov-arnold-moser transition in different quantum anharmonic oscillators

    International Journal of Quantum Chemistry1970journal article

    View DOI
    7 cites

  372. Effect of functionalization of boron nitride flakes by main group metal clusters on their optoelectronic properties

    Journal of Physics Condensed Matter1970journal article

    View DOI
    7 cites

  373. Electronegativity and hardness profiles of a chemical process: Comparison between quantum fluid density functional theory and ab initio SCF method

    Pramana1970journal article

    View DOI
    7 cites

  374. Effect of basis sets on ab initio SCF calculations of molecular hardness

    Journal of Molecular Structure: THEOCHEM1970journal article

    View DOI
    7 cites

  375. First-order gradient correction for the exchange-energy density functional for atoms

    Theoretica Chimica Acta1970journal article

    View DOI
    7 cites

  376. <scp>CO<sub>2</sub></scp> reduction using aluminum hydride: Generation of in‐situ frustrated Lewis pairs and small molecule activation therein

    2024

    View DOI
    6 cites

  377. <i>In silico</i> evaluations of phytochemicals from <i>Withania somnifera</i> exhibiting anticancer activity against NAD[P]H-quinone oxidoreductase

    2024

    View DOI
    6 cites

  378. Bonding, reactivity and aromaticity in some beryllocene derivatives

    2009

    6 cites

  379. Guest-host interaction in an aza crown analog

    International Journal of Quantum Chemistry1970journal article

    View DOI
    6 cites

  380. Stabilisation of Li(0)-Li(0) bond by normal and mesoionic carbenes and electride characteristics of the complexes

    Molecular Physics1970journal article

    View DOI
    6 cites

  381. Possible effects of fluxionality of a cavitand on its catalytic activity through confinement

    Physical Chemistry Chemical Physics1970journal article

    View DOI
    6 cites

  382. The role of viscosity in various dynamical processes of different fluorophores in ionic liquid-cosolvent mixtures: A femtosecond fluorescence upconversion study

    Photochemical and Photobiological Sciences1970journal article

    View DOI
    6 cites

  383. Analyzing torquoselectivity in a series of unusual ring-opening reactions through bond reactivity indices and the adaptive natural density partitioning method

    International Journal of Quantum Chemistry1970journal article

    View DOI
    6 cites

  384. Reactions involving some gas molecules through sequestration on Al<sub>12</sub>Be cluster: An electron density based study

    Journal of Computational Chemistry1970journal article

    View DOI
    6 cites

  385. Correction: Scaling properties of information-theoretic quantities in density functional reactivity theory

    Physical Chemistry Chemical Physics1970journal article

    View DOI
    6 cites

  386. Comments on the correlation between the Weizsäcker correction and the binding energy of diatomic molecules

    Theoretica Chimica Acta1970journal article

    View DOI
    6 cites

  387. Three-dimensional networks containing rectangular Sr<sub>4</sub> and Ba<sub>4</sub> units: Synthesis, structure, bonding, and potential application for Ne gas separation

    International Journal of Quantum Chemistry1970journal article

    View DOI
    6 cites

  388. Density functional theory for exploration of chemical reactivity: Successes and limitations

    2023

    View DOI
    5 cites

  389. Concurrent loss of aromaticity and onset of superexchange in Mg<sub>3</sub>Na<sub>2</sub> with an increasing Na-Mg<sub>3</sub> distance

    Theoretical Chemistry Accounts1970journal article

    View DOI
    5 cites

  390. 3D-QSAR Studies on the Inhibitory Activity of Trimethoprim Analogues against Escherichia coli Dihydrofolate Reductase

    Chemical Biology and Drug Design1970journal article

    View DOI
    5 cites

  391. Behavior of HF and (HF)<sub>2</sub> inside a fullerene cage: An in silico study using different density functionals

    International Journal of Quantum Chemistry1970journal article

    View DOI
    5 cites

  392. Li<sub>4</sub>EPc: A metallo-organic electride comprising metal-nitrogen bonds

    International Journal of Quantum Chemistry1970journal article

    View DOI
    5 cites

  393. Aromatic Clusters as Potential Hydrogen Storage Materials

    Frontiers in Energy Research1970journal article

    View DOI
    5 cites

  394. Electride characteristics of M<sub>2</sub>(η <sup>5</sup>-E<sub>5</sub>)<sub>2</sub> (M = Be, Mg; E = Sb<sub>5</sub><sup>-</sup>)

    Structural Chemistry1970journal article

    View DOI
    5 cites

  395. Donor-Acceptor vs Electron-Shared Bonding: Triatomic Si<sub>n</sub>C<sub>3-n</sub> (n ≤ 3) Clusters Stabilized by Cyclic Alkyl(amino) Carbene

    Journal of Physical Chemistry A1970journal article

    View DOI
    5 cites

  396. Cracking of n-heptane in HZSM-5 zeolite

    Journal of Molecular Structure: THEOCHEM1970journal article

    View DOI
    5 cites

  397. A possible reason behind the initial formation of pentagonal dodecahedron cavities in sI-methane hydrate nucleation: A DFT study

    Chemical Physics Letters1970journal article

    View DOI
    5 cites

  398. Tunneling and quantum localization in chaos-driven symmetric triple well potential: An approach using quantum theory of motion

    International Journal of Quantum Chemistry1970journal article

    View DOI
    5 cites

  399. A pseudo-scattering technique for bound state calculations within density functional theory

    Chemical Physics Letters1970journal article

    View DOI
    5 cites

  400. How can density functional theory be excited from the ground state?

    Journal of Chemical Sciences1970journal article

    View DOI
    5 cites

  401. On scattering from fractal lattices

    Journal of Chemical Sciences1970journal article

    View DOI
    5 cites

  402. Application of CDFT and IT-based descriptors in analyzing structure, properties, reactivity and toxicity

    2025

    View DOI
    4 cites

  403. What Dictates the α-Effect in Gas-Phase S<sub>N</sub>2 Reactions? A Density Functional Theory Study

    2025

    View DOI
    4 cites

  404. In Silico QSPR Studies Based on CDFT and IT Descriptors

    2025

    View DOI
    4 cites

  405. Quantitative Structure-Activity Analysis Using Conceptual DFT and Information Theory-based Descriptors

    2024

    View DOI
    4 cites

  406. Metal-metal bonds with unusual oxidation states in early s-block elements: A computational perspective

    2023

    View DOI
    4 cites

  407. Theoretical understanding of mechanochemical (ball-milling) synthesis of thioethers: a CDFT approach

    2023

    View DOI
    4 cites

  408. The Woodward Hoffmann rules regained by Conceptual Densify Functional Theory

    2012

    4 cites

  409. Toxicity of Halogen, Sulfur and Chlorinated Aromatic Compounds

    2011

    View DOI
    4 cites

  410. Quantum analogue of the Kolmogorov-Arnold-Moser transition in the field induced barrier penetration in a quartic potential

    2002

    4 cites

  411. Quantum signature of the classical chaos in the field-induced barrier crossing in a quartic potential

    1999

    4 cites

  412. Effect of confinement on the structure, stability and aromaticity of Be<sub>3</sub><sup>2</sup><sup>−</sup>

    Chemical Physics Letters1970journal article

    View DOI
    4 cites

  413. Modeling ecotoxicity as applied to some selected aromatic compounds: A conceptual DFT based quantitative-structure-toxicity-relationship (QSTR) analysis

    Advanced Methods and Applications in Chemoinformatics: Research Progress and New Applications1970book chapter

    View DOI
    4 cites

  414. Development of quantitative structure–activity relationship models based on electrophilicity index: a conceptual DFT-based descriptor

    Big Data Analytics in Chemoinformatics and Bioinformatics: with Applications to Computer-Aided Drug Design, Cancer Biology, Emerging Pathogens and Computational Toxicology1970book chapter

    View DOI
    4 cites

  415. Revisiting the trapping of noble gases (He–Kr) by the triatomic H<sub>3</sub><sup>+</sup> and Li<sub>3</sub><sup>+</sup> species: a density functional reactivity theory study

    Journal of Molecular Modeling1970journal article

    View DOI
    4 cites

  416. Conceptual density functional theory and aromaticity

    Aromaticity: Modern Computational Methods and Applications1970book chapter

    View DOI
    4 cites

  417. Editorial: “Changing the Perspective of the Noble Gas Reactivity”

    Frontiers in Chemistry1970journal article

    View DOI
    4 cites

  418. CONCEPTS AND METHODS IN MODERN THEORETICAL CHEMISTRY: STATISTICAL MECHANICS

    Concepts and Methods in Modern Theoretical Chemistry: Statistical Mechanics1970book

    View DOI
    4 cites

  419. Effect of basis sets and population analysis schemes on the calculation of group electronegativity

    Journal of Molecular Structure: THEOCHEM1970journal article

    View DOI
    4 cites

  420. Fermi accelerator: A new insight from quantum theory of motion

    International Journal of Quantum Chemistry1970journal article

    View DOI
    4 cites

  421. Quantitative structure-activity/property/toxicity relationships through conceptual density functional theory-based reactivity descriptors

    Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment1970book chapter

    View DOI
    4 cites

  422. Uncertainty corrections to the Thomas-Fermi theory

    Chemical Physics Letters1970journal article

    View DOI
    4 cites

  423. Bare and Ligand-Stabilized Planar Hexacoordinate Boron (phB) in ABeC<sub>2</sub>B<sub>4</sub> (A = P, As, Sb, and Bi) Clusters

    2025

    View DOI
    3 cites

  424. Basic Principles

    2022

    View DOI
    3 cites

  425. Do the Ni binding modes on C12N12 cluster influence its H2 trapping capability?

    2020

    View DOI
    3 cites

  426. Hydrogen storage: An overview with current insights based on a conceptual DFT approach

    2012

    3 cites

  427. Chemical reactivity dynamics in ground and excited electronic states

    2007

    3 cites

  428. Aromatic Clusters and Hydrogen Storage

    Energies1970journal article

    View DOI
    3 cites

  429. Structure and stability of the sH binary hydrate cavity and host-guest versus guest-guest interactions therein: A DFT approach

    Journal of Computational Chemistry1970journal article

    View DOI
    3 cites

  430. A density functional theory study of H<sub>3</sub>+ and Li<sub>3</sub>+ clusters: Similar structures with different bonding, aromaticity, and reactivity properties

    Atomic Clusters with Unusual Structure, Bonding and Reactivity: Theoretical Approaches, Computational Assessment and Applications1970book chapter

    View DOI
    3 cites

  431. Quantum-classical correspondence of a field induced KAM-type transition: A QTM approach

    Journal of Chemical Sciences1970journal article

    View DOI
    3 cites

  432. Effect of confinement on the behavior of superhalogen and superalkali

    Computational and Theoretical Chemistry1970journal article

    View DOI
    3 cites

  433. XNgNSi (X = HCC, F; Ng = Kr, Xe, Rn): A New Class of Metastable Insertion Compounds Containing Ng–C/F and Ng–N Bonds and Possible Isomerization therein

    Journal of Physical Chemistry A1970journal article

    View DOI
    3 cites

  434. Aromaticity in the light of magnetic criteria

    Current Organic Chemistry1970journal article

    View DOI
    3 cites

  435. Possible sequestration of polar gas molecules by superhalogen supported aluminum nitride nanoflakes

    Journal of Molecular Modeling1970journal article

    View DOI
    3 cites

  436. A simple group-theoretical derivation of the selection rules for rotational transitions

    Journal of Chemical Education1970journal article

    View DOI
    3 cites

  437. Scattering from a model fractal lattice of dimension less than one

    Physics Letters A1970journal article

    View DOI
    3 cites

  438. Rationalizing the <scp>DCD</scp> Model in Transition Metal Carbonyls: A Conceptual Density Functional Theory Analysis

    2025

    View DOI
    2 cites

  439. Influence of Nitrogen Doping on Vacancy-Engineered T-Graphene Fragments: Insights into Electronic and Optical Properties

    Chemistry2025journal article

    View DOI
    2 cites

  440. Exploring the Possibility of a Planar Tetracoordinate Boron in <scp>BXY<sub>3</sub></scp> (X = B, Al, Ga; Y = C, Si, Ge) Clusters: A Theoretical Study

    2024

    View DOI
    2 cites

  441. DFT Investigation of the Mechanism of Methoxycarbonylation of Styrene by Palladium Chloride

    Chemistry2024journal article

    View DOI
    2 cites

  442. Bonobo Optimizer: A New Tool Toward the Global Optimization of Small Atomic Clusters

    2024

    View DOI
    2 cites

  443. Systems and Processes in Thermodynamics

    2024

    View DOI
    2 cites

  444. Unraveling Reactivity Pathways: Dihydrogen Activation and Hydrogenation of Multiple Bonds by Pyramidalized Boron‐Based Frustrated Lewis Pairs

    2023

    View DOI
    2 cites

  445. Robert Ghormley Parr

    2023

    View DOI
    2 cites

  446. A DFT study on trapping of nitric oxide by 1,3,2,5-diazadiborinine, a frustrated Lewis pair

    2018

    View DOI
    2 cites

  447. Chemical Modelling

    2011

    View DOI
    2 cites

  448. Nucleophilicity/Electrophilicity Excess in Analyzing Molecular Electronics

    2005

    View DOI
    2 cites

  449. Quantum fluid density functional theory of time‐dependent processes

    1998

    View DOI
    2 cites

  450. Maximum hardness and HSAB principles: An ab initio SCF study

    1994

    2 cites

  451. Generalized Nonlinear Schrödinger Equations in Quantum Fluid Dynamics

    1988

    View DOI
    2 cites

  452. Effect of microsolvation on hydrogen trapping potential of metal ions

    Chemical Physics1970journal article

    View DOI
    2 cites

  453. Analysis of the structure, bonding, aromaticity and existence of possible bond-stretch isomerism in trigonal anionic metal clusters, X<sub>3</sub><sup>-</sup>(X=Be,Mg,Ca)

    AIP Conference Proceedings1970conference paper

    View DOI
    2 cites

  454. Aromaticity and conceptual density functional theory

    Chemical Modelling1970book

    View DOI
    2 cites

  455. Can the Fluxionality in Borospherene Influence the Confinement-Induced Bonding between Two Noble Gas Atoms?

    Molecules1970journal article

    View DOI
    2 cites

  456. H<sub>2</sub> adsorption by noble gas insertion compounds: A computational study

    Journal of the Indian Chemical Society1970journal article

    View DOI
    2 cites

  457. Microsolvation of lithium–phosphorus double helix: a DFT study

    Theoretical Chemistry Accounts1970journal article

    View DOI
    2 cites

  458. Exohedral complexation of B<sub>39</sub><sup>-</sup> with ECp<sup>∗+</sup> half-sandwich complexes (E[dbnd]Si, Ge, Sn, Pb): A DFT study

    Computational and Theoretical Chemistry1970journal article

    View DOI
    2 cites

  459. Hydrogen storage in all-metal and nonmetal aromatic clusters

    Emerging Materials for Energy Conversion and Storage1970book chapter

    View DOI
    2 cites

  460. Scattering of a structureless particle from different model Euclidean and non-Euclidean lattices

    Chemical Physics Letters1970journal article

    View DOI
    2 cites

  461. On scattering from fractal lattices

    Proceedings of the Indian Academy of Sciences - Chemical Sciences1970journal article

    View DOI
    2 cites

  462. Soft Computing Approaches toward Density-Based Analysis of Many-Electron Systems

    2026

    View DOI
    1 cites

  463. Unraveling unusual torquoselectivity in ring-opening electrocyclic reactions: a DFT perspective

    2025

    View DOI
    1 cites

  464. Hepta-coordinated vanadium stabilized alkaline earth dimers: a DFT study

    2025

    View DOI
    1 cites

  465. BH6+: Revisiting borohydride cation with negatively charged boron and its possible implications for hydrogen storage

    2024

    View DOI
    1 cites

  466. A Conceptual DFT Analysis of Mechanochemical Processes

    2024

    View DOI
    1 cites

  467. Soft Computing Technique towards the Geometry Optimization of Atomic Clusters

    2024

    View DOI
    1 cites

  468. Frustrated Lewis pair-mediated hydro-dehalogenation: crucial role of non-covalent interactions

    2024

    View DOI
    1 cites

  469. Acidity and Basicity

    2024

    View DOI
    1 cites

  470. Effect of Electric Field on Hydrogen Storage in Clathrate Hydrates

    2024working paper

    View DOI
    1 cites

  471. A Conceptual<scp>DFT</scp>Approach Toward Analyzing Hydrogen Storage Potential

    2022

    View DOI
    1 cites

  472. Revisiting The Trapping of Noble Gases (He – Kr) By The Triatomic H3+ and Li3+ Species: A Density Functional Reactivity Theory Study

    2021

    View DOI
    1 cites

  473. Biological Activity, Physical Properties, and Toxicity

    2021

    View DOI
    1 cites

  474. Concepts and Methods in Modern Theoretical Chemistry, Two Volume Set

    2020

    View DOI
    1 cites

  475. Equalization “Principles” in Chemistry

    2013

    View DOI
    1 cites

  476. ChemInform Abstract: Hydrogen Storage: An Overview with Current Insights Based on a Conceptual DFT Approach

    2012

    View DOI
    1 cites

  477. A New Generalized Concept of Chemical Reactivity and Selectivity

    2003

    1 cites

  478. A New Self-consistent Method for Calculating Chemical Hardness and other Energy Derivatives

    1993

    View DOI
    1 cites

  479. A quantum-classical correspondence in the dynamics around higher order saddle points: a Bohmian perspective

    Theoretical Chemistry Accounts1970journal article

    View DOI
    1 cites

  480. Structure-stability diagrams and stability-reactivity landscapes: A conceptual DFT study

    Theoretical Chemistry Accounts1970journal article

    View DOI
    1 cites

  481. Principles of Catalysis

    Engineering Materials1970book chapter

    View DOI
    1 cites

  482. Structure and stability of a new set of noble gas insertion compounds, XNgOPO(OH)<sub>2</sub> (X = F, Cl, Br; Ng = Kr, Xe, Rn): an in silico investigation

    Theoretical Chemistry Accounts1970journal article

    View DOI
    1 cites

  483. Controlling Tunneling Oscillation and Quantum Localization in an Asymmetric Double-Well Potential: A Bohmian Perspective

    Journal of Physical Chemistry A1970journal article

    View DOI
    1 cites

  484. Conceptual aspects of electron densities and density functionals

    Journal of Molecular Structure: THEOCHEM1970journal article

    View DOI
    1 cites

  485. Effect of confinement on gas storage potential and catalytic activity

    Chemical Reactivity in Confined Systems: Theory, Modelling and Applications1970book chapter

    View DOI
    1 cites

  486. Propagation of a wavepacket on a model fractal lattice

    Pramana1970journal article

    View DOI
    1 cites

  487. Information-Theoretic Perspectives on Chemical Problems: Recent Developments and Applications

    Entropy2026journal article

    View DOI
    0 cites

  488. Dynamic Behavior, Optical Response, and Reactivity of Li–Na Nanoalloy Clusters: A Combined CDFT and ITA Perspective

    2026

    View DOI
    0 cites

  489. Computational Investigation on the Mechanism of Electrocatalytic Water Oxidation by Copper(II) Porphyrin

    2025

    View DOI
    0 cites

  490. Author response for "Unraveling Unusual Torquoselectivity in Ring-Opening Electrocyclic Reactions: A DFT Perspective"

    2025

    View DOI
    0 cites

  491. Exotic Molecules and Clusters

    2025

    View DOI
    0 cites

  492. A careful scrutiny of the aromaticity in anionic polynitrogen clusters

    2025

    View DOI
    0 cites

  493. Felsic Trans-Porphyry Deposits and Associated Ore (Sn, Ta, Nb, Pegmatites) Viewed from Physics, Chemistry (Cdft) and Geologic Contexts

    2025

    View DOI
    0 cites

  494. β-d-Glucopyranose – Silver+ (1:1) complex assisted aromaticity involving electron deficient X3 (X=Be, Mg) core

    2024

    View DOI
    0 cites

  495. Effect of Confinement in Bonding and Catalysis

    2024

    View DOI
    0 cites

  496. Aromatic Superatoms

    2023

    View DOI
    0 cites

  497. Superhalogens and Superalkalis

    2023

    View DOI
    0 cites

  498. Impact of Static-Oriented Electric Fields on the Kinetics of Some Representative Suzuki–Miyaura and Metal-Cluster Mediated Reactions

    Molecules2023journal article

    View DOI
    0 cites

  499. A modified cusp condition for the single density equations of DFT and orbital-free DFT for atoms

    2023

    View DOI
    0 cites

  500. List of contributors

    2023

    View DOI
    0 cites

  501. Structure, Stability, Bonding and Aromaticity in All-metal and Nonmetal Clusters

    2022

    View DOI
    0 cites

  502. Behavior of HF and (HF)2 inside a fullerene cage: A benchmarking study using different density functionals

    2022

    View DOI
    0 cites

  503. Contributors

    2022

    View DOI
    0 cites

  504. HF@C60_and_(HF)2@C60

    2022

    View DOI
    0 cites

  505. Covalent Organic Frameworks and Clusters in Storing Hydrogen

    2022

    View DOI
    0 cites

  506. Global and Local Electrophilicities as Descriptors of Toxicity

    2022

    View DOI
    0 cites

  507. Chemical Reactivity in Time‐Dependent Situations

    2022

    View DOI
    0 cites

  508. Molecular Electronic Excitation and Minimum Electrophilicity Principle

    2022

    View DOI
    0 cites

  509. Li4EPc_ELECTRIDE

    2021

    View DOI
    0 cites

  510. Metallo-Organic_Electride_Li4EPc

    2021

    View DOI
    0 cites

  511. Li4EPc

    2021

    View DOI
    0 cites

  512. Electride Characteristics of M2(h5-E5)2 (M= Be, Mg; E= Sb5-)

    2021

    View DOI
    0 cites

  513. Contributors

    2021

    View DOI
    0 cites

  514. Tribute to Paul Geerlings

    2020

    View DOI
    0 cites

  515. CCDC 1985010: Experimental Crystal Structure Determination

    2020

    View DOI
    0 cites

  516. CCDC 1985009: Experimental Crystal Structure Determination

    2020

    View DOI
    0 cites

  517. CCDC 1896029: Experimental Crystal Structure Determination

    2020

    View DOI
    0 cites

  518. CCDC 1896028: Experimental Crystal Structure Determination

    2020

    View DOI
    0 cites

  519. CCDC 1896030: Experimental Crystal Structure Determination

    2020

    View DOI
    0 cites

  520. CCDC 1896027: Experimental Crystal Structure Determination

    2020

    View DOI
    0 cites

  521. Hydrogen storage in lithium adsorbed and polylithiated (OLi2) heteroatom (B, N) modified (2,2) ϒ-graphyne nanotube and its CO sensing potential: A computational study

    2018

    View DOI
    0 cites

  522. How To Store Hydrogen, A Possible Future Fuel To Tackle The Energy Crisis And Environmental Pollution

    2018

    View DOI
    0 cites

  523. Kinetic Stability of Noble Gas Atoms Within Single-Walled AlN and GaN Nanotubes

    2018

    View DOI
    0 cites

  524. Frontispiece: Stable NCNgNSi (Ng=Kr, Xe, Rn) Compounds with Covalently Bound C‐Ng‐N Unit: Possible Isomerization of NCNSi through the Release of the Noble Gas Atom

    2018

    View DOI
    0 cites

  525. Cover Picture: Does Confinement Always Lead to Thermodynamically and/or Kinetically Favorable Reactions? A Case Study using Diels–Alder Reactions within ExBox<sup>+4</sup> and CB[7] (ChemPhysChem 16/2017)

    2017

    View DOI
    0 cites

  526. Frontispiece: Ligand‐Supported E<sub>3</sub> Clusters (E=Si–Sn)

    2017

    View DOI
    0 cites

  527. CCDC 1555358: Experimental Crystal Structure Determination

    2017

    View DOI
    0 cites

  528. ChemInform Abstract: Noble Gas Supported B<sub>3</sub><sup>+</sup> Cluster: Formation of Strong Covalent Noble Gas—Boron Bonds.

    2016

    View DOI
    0 cites

  529. ChemInform Abstract: Structure and Bonding of IrB<sub>12</sub><sup>‐</sup>: Converting a Rigid Boron B<sub>12</sub> Platelet to a Wankel Motor.

    2016

    View DOI
    0 cites

  530. Structure and bonding of IrB₁₂⁻: converting a rigid boron B₁₂ platelet to a Wankel motor

    2016

    0 cites

  531. CCDC 1451620: Experimental Crystal Structure Determination

    2016

    View DOI
    0 cites

  532. CCDC 766114: Experimental Crystal Structure Determination

    2016

    View DOI
    0 cites

  533. ChemInform Abstract: Aromaticity in Polyacenes and Their Structural Analogues

    2015

    View DOI
    0 cites

  534. ChemInform Abstract: B<sub>18</sub><sup>2‐</sup>: A Quasi‐Planar Bowl Member of the Wankel Motor Family.

    2014

    View DOI
    0 cites

  535. Host-Guest Interactions in ExBox4+

    2014

    View DOI
    0 cites

  536. Does Confinement Force Marriage between Two Unwilling Partners?: A Case\n Study of He2@BmNm (m=12, 16)

    2014

    View DOI
    0 cites

  537. Gas Storage Potential of Li-decorated ExBox4+

    2014

    View DOI
    0 cites

  538. C 60 ケージ中に閉じ込められたNg 2 分子の動き:ab initio分子動力学研究

    2014

    0 cites

  539. CCDC 919022: Experimental Crystal Structure Determination

    2013

    View DOI
    0 cites

  540. DESIGNING OF SOME NOVEL MOLECULAR TEMPLATES SUITABLE FOR HYDROGEN STORAGE APPLICATIONS

    2013

    0 cites

  541. CCDC 938978: Experimental Crystal Structure Determination

    2013

    View DOI
    0 cites

  542. CCDC 930529: Experimental Crystal Structure Determination

    2013

    View DOI
    0 cites

  543. CCDC 902736: Experimental Crystal Structure Determination

    2013

    View DOI
    0 cites

  544. CCDC 919017: Experimental Crystal Structure Determination

    2013

    View DOI
    0 cites

  545. CCDC 919019: Experimental Crystal Structure Determination

    2013

    View DOI
    0 cites

  546. CCDC 902737: Experimental Crystal Structure Determination

    2013

    View DOI
    0 cites

  547. CCDC 919018: Experimental Crystal Structure Determination

    2013

    View DOI
    0 cites

  548. CCDC 919021: Experimental Crystal Structure Determination

    2013

    View DOI
    0 cites

  549. CCDC 919023: Experimental Crystal Structure Determination

    2013

    View DOI
    0 cites

  550. CCDC 919020: Experimental Crystal Structure Determination

    2013

    View DOI
    0 cites

  551. CCDC 902738: Experimental Crystal Structure Determination

    2013

    View DOI
    0 cites

  552. ChemInform Abstract: Theoretical Investigation of Hydrogen Adsorption in All‐Metal Aromatic Clusters.

    2012

    View DOI
    0 cites

  553. Chemical Reactivity Dynamics and Quantum Chaos in Highly Excited Hydrogen Atoms in an External Field

    2011

    View DOI
    0 cites

  554. Preface

    2011

    View DOI
    0 cites

  555. Front Matter

    2011

    View DOI
    0 cites

  556. Contents

    2011

    View DOI
    0 cites

  557. From molecules to material via a polynitrogen precursor

    2011

    View DOI
    0 cites

  558. A (T-P) phase diagram of hydrogen storage on (N4C3H)6Li6 and the possibility of an associated new functional material

    2011

    View DOI
    0 cites

  559. CCDC 771107: Experimental Crystal Structure Determination

    2011

    View DOI
    0 cites

  560. CCDC 771472: Experimental Crystal Structure Determination

    2011

    View DOI
    0 cites

  561. CCDC 790744: Experimental Crystal Structure Determination

    2011

    View DOI
    0 cites

  562. Analyzing the Efficiency of Mn-(C2H4) (M = Sc, Ti, Fe, Ni; n = 1, 2)\n Complexes as Effective Hydrogen Storage Materials

    2010

    View DOI
    0 cites

  563. Describing the chemical character of a magma

    2010

    0 cites

  564. Electronic Structure Principles and Stability of Magic Clusters

    2010

    View DOI
    0 cites

  565. Atoms, molecules, and clusters : structure, reactivity, and dynamics

    2010

    0 cites

  566. A hybrid hydrodynamic lliouvillian approach to non-Markovian dynamics.

    2010

    0 cites

  567. Electron Affinity, Electronegativity and Electrophilicity of Anions

    2009

    View DOI
    0 cites

  568. Trapping of Noble Gases (He-Kr) by the Aromatic H3+ and Li3+ Species: A Conceptual DFT Approach

    2009

    View DOI
    0 cites

  569. Variation of Local Reactivity during Molecular Vibrations, Internal Rotations, and Chemical Reactions

    2009

    View DOI
    0 cites

  570. CCDC 652311: Experimental Crystal Structure Determination

    2009

    View DOI
    0 cites

  571. CCDC 656792: Experimental Crystal Structure Determination

    2009

    View DOI
    0 cites

  572. ChemInform Abstract: Reactivity, Selectivity, and Aromaticity of Be<sub>3</sub><sup>2‐</sup> and Its Complexes

    2008

    View DOI
    0 cites

  573. A Conceptual DFT Approach Towards Developing New QSTR Models

    2007

    View DOI
    0 cites

  574. CCDC 608214: Experimental Crystal Structure Determination

    2007

    View DOI
    0 cites

  575. Are Strong Bronsted Acids Necessarily Strong Lewis Acids?

    2006

    View DOI
    0 cites

  576. An Atom Counting QSPR Protocol

    2006

    View DOI
    0 cites

  577. Synthesis and Structure of 1D Na6 Cluster Chain with Short Na-Na Distance: Organic like Aromaticity in Inorganic Metal Cluster

    2006

    View DOI
    0 cites

  578. Quantum manifestations of the classical chaos in an undamped Duffing oscillator in presence of an external field: A quantum theory of motion study

    2000

    0 cites

  579. Z-Expansion Revisited

    1994

    View DOI
    0 cites

  580. A net scale invariance behaviour in fractal scattering

    1992

    0 cites

  581. From the guest editor

    Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry1970journal article

    0 cites

  582. On the relationship among Ghosh-Berkowitz-Parr entropy, Shannon entropy and Fisher information

    Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry1970journal article

    0 cites

  583. Designing of some novel molecular templates suitable for hydrogen storage applications: A theoretical approach

    Nanoscience and Computational Chemistry: Research Progress1970book chapter

    View DOI
    0 cites

  584. Equalization ‘principles’ in chemistry

    Computational and Experimental Chemistry: Developments and Applications1970book chapter

    0 cites

  585. Favorable direction in a chemical reaction through the maximum hardness principle

    Journal of the Mexican Chemical Society1970journal article

    0 cites

  586. Toxicity of halogen, sulfur and chlorinated aromatic compounds: A quantitative-structure-toxicity-relationship (QSTR)

    Methodologies and Applications for Chemoinformatics and Chemical Engineering1970book chapter

    View DOI
    0 cites

  587. A quantum potential based density functional treatment of the quantum signature of classical non-integrability

    Theoretical and Computational Developments in Modern Density Functional Theory1970book chapter

    0 cites

  588. Hydrogen storage: An overview with current insights based on a conceptual DFT approach

    Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry1970journal article

    0 cites

  589. Role of Lithium Decoration on Hydrogen Storage Potential

    Journal of the Mexican Chemical Society1970journal article

    0 cites

  590. Effect of confinement and external mechanical force on the cleavage of the bond in a diatomic molecule

    Molecular Physics1970journal article

    View DOI
    0 cites

  591. Chemical reactivity dynamics and quantum chaos in highly excited hydrogen atoms in an external field: A quantum potential approach

    Models and Applications of Chaos Theory in Modern Sciences1970book chapter

    0 cites

  592. Application of frustrated Lewis pairs in small molecule activation and associated transformations

    Atomic Clusters with Unusual Structure, Bonding and Reactivity: Theoretical Approaches, Computational Assessment and Applications1970book chapter

    View DOI
    0 cites

  593. From molecules to material via a polynitrogen precursor

    Journal of the Indian Chemical Society1970journal article

    0 cites

  594. Atomic Clusters with Unusual Structure, Bonding and Reactivity: Theoretical Approaches, Computational Assessment and Applications

    Atomic Clusters with Unusual Structure, Bonding and Reactivity: Theoretical Approaches, Computational Assessment and Applications1970book

    View DOI
    0 cites

  595. Bonding, Aromaticity, and Possible Bond- Stretch Isomerism in an “All-Metal” Cluster-[Be<sub>6</sub>Zn<sub>2</sub>]<sup>2-</sup>

    Atoms, Molecules, and Clusters Structure, Reactivity, and Dynamics: Aromaticity and Metal Clusters1970book chapter

    View DOI
    0 cites

  596. Electrophilicity equalization principle

    Journal of Physical Chemistry Letters1970journal article

    View DOI
    0 cites

  597. Possible catalytic activity of N,N-coordinated mono-cationic copper bound Pyrazol-1-yl(1H-pyrrol-2-yl)methanone complex: a computational study

    Proceedings of the Indian National Science Academy1970journal article

    View DOI
    0 cites

  598. Series Preface

    Atoms, Molecules, and Clusters Structure, Reactivity, and Dynamics: Aromaticity and Metal Clusters1970book

    0 cites

  599. Bonding, reactivity and aromaticity in some beryllocene derivatives

    Croatica Chemica Acta1970journal article

    0 cites

  600. A density functional theory study of confined noble gas dimers in fullerene molecules

    Chemical Reactivity in Confined Systems: Theory, Modelling and Applications1970book chapter

    View DOI
    0 cites

  601. Can superalkalis and superhalogens improve the efficacy of redox reactions?

    Chemical Physics Letters1970journal article

    View DOI
    0 cites

  602. Chemical reactivity in confined systems: Theory, modelling and applications

    Chemical Reactivity in Confined Systems: Theory, Modelling and Applications1970book

    View DOI
    0 cites

  603. Bonding, reactivity and aromaticity in some novel all-metal metallocenes

    Proceedings of the Indian National Science Academy1970journal article

    0 cites

  604. Erratum: A minimum electrophilicity perspective of the HSAB principle (Indian Journal of Physics (2007) vol. 81 (9) (871-879))

    Indian Journal of Physics1970journal article

    0 cites

  605. The hard-soft acid-base principle

    Chemtracts1970journal article

    0 cites

  606. A minimum electrophilicity perspective of the HSAB principle

    Indian Journal of Physics1970journal article

    0 cites

  607. Preface

    Chemical Reactivity in Confined Systems: Theory, Modelling and Applications1970book

    View DOI
    0 cites

  608. Aromaticity in alkali metal clusters: Role of the metalloligand and the size of the metal ion

    Journal of Computational Methods in Sciences and Engineering1970journal article

    View DOI
    0 cites

  609. Revisiting The Trapping of Noble Gases (He – Kr) By The Triatomic H3+ and Li3+ Species: A Density Functional Reactivity Theory Study

    ResearchSquare1970other

    View DOI
    0 cites

  610. Aromaticity in polyacene analogues of inorganic ring compounds

    Journal of Physical Chemistry A1970journal article

    View DOI
    0 cites

  611. Stability, reactivity, and aromaticity of compounds of a multivalent superatom

    Journal of Physical Chemistry A1970journal article

    View DOI
    0 cites

  612. Application of quantum chemical descriptors in computational medicinal chemistry and chemoinformatics

    Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry1970journal article

    0 cites

  613. NEVAE: A deep generative model for molecular graphs∗

    Journal of Machine Learning Research1970journal article

    0 cites

  614. Dynamic reactivity profiles of helium neon atoms interacting with an intense laser field

    Indian Journal of Physics1970journal article

    0 cites

  615. Is electrophilicity a kinetic or a thermodynamic concept?

    Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry1970journal article

    0 cites

  616. Minimum magnetizability principle

    Journal of Chemical Physics1970journal article

    View DOI
    0 cites

  617. Nucleophilicity/electrophilicity excess in analyzing molecular electronics

    Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry1970journal article

    0 cites

  618. NEVAE: A deep generative model for molecular graphs

    33rd AAAI Conference on Artificial Intelligence, AAAI 2019, 31st Innovative Applications of Artificial Intelligence Conference, IAAI 2019 and the 9th AAAI Symposium on Educational Advances in Artificial Intelligence, EAAI 20191970conference paper

    0 cites

  619. A DFT study on trapping of nitric oxide by 1,3,2,5-diazadiborinine, a frustrated Lewis pair

    Journal of the Indian Chemical Society1970journal article

    0 cites

  620. Bonding and reactivity in RB-AsR systems (R = H, F, OH, CH<sub>3</sub>, CMe<sub>3</sub>, CF<sub>3</sub>, SiF<sub>3</sub>, BO): Substituent effects

    Wuli Huaxue Xuebao/ Acta Physico - Chimica Sinica1970journal article

    View DOI
    0 cites

  621. Toxicity analysis of 33′44′5-pentachloro biphenyl through chemical reactivity and selectivity profiles

    Current Science1970journal article

    0 cites

  622. Hydrogen storage in lithium adsorbed and polylithiated (OLi<sub>2</sub>) heteroatom (B, N) modified (2,2) γ-graphyne nanotube and its CO sensing potential: A computational study

    Journal of the Indian Chemical Society1970journal article

    0 cites

  623. NeVAE: A deep generative model for molecular graphs

    arXiv1970other

    0 cites

  624. Quantum analogue of the Kolmogorov-Arnold-Moser transition in field-induced barrier penetration in a quartic potential

    Current Science1970journal article

    0 cites

  625. Quantum manifestations of the classical chaos in an undamped Duffing oscillator in presence of an external field: A quantum theory of motion study

    Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry1970journal article

    0 cites

  626. Does Confinement Always Lead to Thermodynamically and/or Kinetically Favorable Reactions? A Case Study using Diels–Alder Reactions within ExBox<sup>+4</sup> and CB[7]

    ChemPhysChem1970journal article

    View DOI
    0 cites

  627. Quantum signature of the classical chaos in the field-induced barrier crossing in a quartic potential

    Current Science1970journal article

    0 cites

  628. Chaotic dynamics of some quantum anharmonic oscillators

    Current Science1970journal article

    0 cites

  629. Application of conceptual density functional theory in developing QSAR models and their usefulness in the prediction of biological activity and toxicity of molecules

    Chemometrics Applications and Research: QSAR in Medicinal Chemistry1970book chapter

    0 cites

  630. Quantum manifestation of classical chaos in Hénon-Heiles oscillator

    Indian Journal of Pure and Applied Physics1970journal article

    0 cites

  631. Preface

    Concepts and Methods in Modern Theoretical Chemistry: Statistical Mechanics1970book

    0 cites

  632. Preface

    Concepts and Methods in Modern Theoretical Chemistry: Electronic Structure and Reactivity1970book

    0 cites

  633. Series Preface

    Concepts and Methods in Modern Theoretical Chemistry: Statistical Mechanics1970book

    0 cites

  634. Quantum fluid dynamics of classical nonlinear dynamical systems

    Indian Journal of Pure &amp; Applied Physics1970journal article

    0 cites

  635. Conceptual Density Functional Theory of Chemical Reactivity

    Advances in Mathematical Chemistry and Applications: Revised Edition1970book chapter

    View DOI
    0 cites

  636. Application of a new non-relativistic self-consistent-field method to heavy closed-shell atoms

    Journal of the Indian Chemical Society1970journal article

    0 cites

  637. Interaction of BN-and BP-doped graphene nanoflakes with some representative neutral molecules and anions

    Molecular Physics1970journal article

    View DOI
    0 cites